FMO DATABASE

FMODB ID: ZGYKN

Calculation Name: 5F4Y-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5F4Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q13796

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1564339.937482
FMO2-HF: Nuclear repulsion	1496695.359021
FMO2-HF: Total energy	-67644.578461
FMO2-MP2: Total energy	-67842.883731

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1436:LYS)

Summations of interaction energy for fragment #1(A:1436:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-307.334	-302.901	0.1	-1.496	-3.037	-0.006

Interaction energy analysis for fragmet #1(A:1436:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.876 / q_NPA : 1.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1438	GLU	-1	-0.858	-0.920	3.628	-76.571	-73.855	-0.001	-1.030	-1.685	-0.004
4	A	1439	LEU	0	-0.012	-0.012	3.075	8.447	9.667	0.097	-0.400	-0.917	-0.002
5	A	1440	ILE	0	0.057	0.037	3.643	6.369	6.789	0.005	-0.065	-0.360	0.000
169	A	1604	CYS	-1	-0.993	-0.981	5.098	-82.735	-82.658	-0.001	-0.001	-0.075	0.000
6	A	1441	GLU	-1	-0.931	-0.944	6.416	-40.852	-40.852	0.000	0.000	0.000	0.000
7	A	1442	SER	0	-0.032	-0.023	8.266	6.471	6.471	0.000	0.000	0.000	0.000
8	A	1443	ILE	0	0.021	0.004	8.414	4.874	4.874	0.000	0.000	0.000	0.000
9	A	1444	SER	0	0.036	0.009	10.077	4.576	4.576	0.000	0.000	0.000	0.000
10	A	1445	ARG	1	0.906	0.960	12.291	40.325	40.325	0.000	0.000	0.000	0.000
11	A	1446	LYS	1	0.957	0.974	13.651	38.505	38.505	0.000	0.000	0.000	0.000
12	A	1447	LEU	0	0.033	0.023	14.317	2.098	2.098	0.000	0.000	0.000	0.000
13	A	1448	GLN	0	0.030	0.005	16.212	1.682	1.682	0.000	0.000	0.000	0.000
14	A	1449	VAL	0	-0.046	-0.015	18.278	1.513	1.513	0.000	0.000	0.000	0.000
15	A	1450	LEU	0	-0.002	-0.012	17.996	1.281	1.281	0.000	0.000	0.000	0.000
16	A	1451	ARG	1	0.830	0.931	20.492	26.017	26.017	0.000	0.000	0.000	0.000
17	A	1452	GLU	-1	-0.886	-0.961	22.216	-23.867	-23.867	0.000	0.000	0.000	0.000
18	A	1453	ALA	0	-0.031	-0.002	23.936	1.063	1.063	0.000	0.000	0.000	0.000
19	A	1454	ARG	1	0.870	0.921	24.716	23.643	23.643	0.000	0.000	0.000	0.000
20	A	1455	GLU	-1	-0.836	-0.912	26.208	-21.343	-21.343	0.000	0.000	0.000	0.000
21	A	1456	SER	0	-0.062	-0.033	28.450	0.793	0.793	0.000	0.000	0.000	0.000
22	A	1457	LEU	0	0.048	0.020	28.824	0.608	0.608	0.000	0.000	0.000	0.000
23	A	1458	LEU	0	-0.047	-0.018	30.045	0.500	0.500	0.000	0.000	0.000	0.000
24	A	1459	GLU	-1	-0.927	-0.961	32.358	-16.881	-16.881	0.000	0.000	0.000	0.000
25	A	1460	ASP	-1	-0.901	-0.947	33.960	-17.605	-17.605	0.000	0.000	0.000	0.000
26	A	1461	VAL	0	-0.041	-0.023	33.845	0.590	0.590	0.000	0.000	0.000	0.000
27	A	1462	GLN	0	0.009	0.024	36.390	0.458	0.458	0.000	0.000	0.000	0.000
28	A	1463	ALA	0	0.000	-0.005	38.486	0.539	0.539	0.000	0.000	0.000	0.000
29	A	1464	ASN	0	-0.011	-0.026	39.479	0.646	0.646	0.000	0.000	0.000	0.000
30	A	1465	THR	0	-0.060	-0.046	39.544	0.366	0.366	0.000	0.000	0.000	0.000
31	A	1466	VAL	0	-0.049	-0.021	42.137	0.363	0.363	0.000	0.000	0.000	0.000
32	A	1467	LEU	0	0.055	0.039	44.274	0.303	0.303	0.000	0.000	0.000	0.000
33	A	1468	GLY	0	0.032	0.001	44.865	0.314	0.314	0.000	0.000	0.000	0.000
34	A	1469	ALA	0	-0.026	-0.017	46.370	0.325	0.325	0.000	0.000	0.000	0.000
35	A	1470	GLU	-1	-0.937	-0.966	48.457	-12.649	-12.649	0.000	0.000	0.000	0.000
36	A	1471	VAL	0	0.013	0.003	49.048	0.342	0.342	0.000	0.000	0.000	0.000
37	A	1472	GLU	-1	-0.919	-0.960	49.908	-12.284	-12.284	0.000	0.000	0.000	0.000
38	A	1473	ALA	0	-0.045	-0.033	52.084	0.304	0.304	0.000	0.000	0.000	0.000
39	A	1474	ILE	0	0.018	0.009	53.456	0.300	0.300	0.000	0.000	0.000	0.000
40	A	1475	VAL	0	0.023	0.010	53.918	0.271	0.271	0.000	0.000	0.000	0.000
41	A	1476	LYS	1	0.882	0.942	56.180	11.160	11.160	0.000	0.000	0.000	0.000
42	A	1477	GLY	0	-0.040	-0.014	57.999	0.195	0.195	0.000	0.000	0.000	0.000
43	A	1478	VAL	0	-0.037	-0.022	59.382	0.205	0.205	0.000	0.000	0.000	0.000
44	A	1479	CYS	0	-0.046	0.009	59.340	0.102	0.102	0.000	0.000	0.000	0.000
45	A	1480	LYS	1	0.873	0.926	61.394	9.911	9.911	0.000	0.000	0.000	0.000
46	A	1481	PRO	0	0.031	0.009	60.837	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	1482	SER	0	0.050	0.014	59.539	-0.196	-0.196	0.000	0.000	0.000	0.000
48	A	1483	GLU	-1	-0.813	-0.871	58.955	-10.329	-10.329	0.000	0.000	0.000	0.000
49	A	1484	PHE	0	0.045	0.028	54.308	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	1485	ASP	-1	-0.890	-0.952	54.946	-11.393	-11.393	0.000	0.000	0.000	0.000
51	A	1486	LYS	1	0.835	0.905	54.128	10.541	10.541	0.000	0.000	0.000	0.000
52	A	1487	PHE	0	0.075	0.033	50.273	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	1488	ARG	1	0.895	0.944	50.236	11.712	11.712	0.000	0.000	0.000	0.000
54	A	1489	MET	0	-0.058	-0.034	49.446	-0.237	-0.237	0.000	0.000	0.000	0.000
55	A	1490	PHE	0	0.028	0.029	46.607	-0.291	-0.291	0.000	0.000	0.000	0.000
56	A	1491	ILE	0	0.052	0.026	45.999	-0.356	-0.356	0.000	0.000	0.000	0.000
57	A	1492	GLY	0	-0.016	-0.001	44.522	-0.408	-0.408	0.000	0.000	0.000	0.000
58	A	1493	ASP	-1	-0.824	-0.912	44.174	-13.542	-13.542	0.000	0.000	0.000	0.000
59	A	1494	LEU	0	-0.007	-0.004	41.977	-0.370	-0.370	0.000	0.000	0.000	0.000
60	A	1495	ASP	-1	-0.842	-0.908	39.896	-16.330	-16.330	0.000	0.000	0.000	0.000
61	A	1496	LYS	1	0.887	0.952	38.972	14.211	14.211	0.000	0.000	0.000	0.000
62	A	1497	VAL	0	0.019	0.011	38.998	-0.430	-0.430	0.000	0.000	0.000	0.000
63	A	1498	VAL	0	0.004	0.010	36.021	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	1499	ASN	0	0.000	-0.013	34.485	-1.064	-1.064	0.000	0.000	0.000	0.000
65	A	1500	LEU	0	-0.036	-0.025	34.217	-0.570	-0.570	0.000	0.000	0.000	0.000
66	A	1501	LEU	0	0.023	0.017	35.067	-0.406	-0.406	0.000	0.000	0.000	0.000
67	A	1502	LEU	0	0.030	0.028	29.760	-0.347	-0.347	0.000	0.000	0.000	0.000
68	A	1503	SER	0	-0.003	-0.005	30.545	-0.624	-0.624	0.000	0.000	0.000	0.000
69	A	1504	LEU	0	-0.059	-0.037	30.605	-0.634	-0.634	0.000	0.000	0.000	0.000
70	A	1505	SER	0	0.023	0.019	31.243	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	1506	GLY	0	0.075	0.042	27.269	-0.499	-0.499	0.000	0.000	0.000	0.000
72	A	1507	ARG	1	0.844	0.922	26.663	18.510	18.510	0.000	0.000	0.000	0.000
73	A	1508	LEU	0	-0.002	0.007	27.922	-0.398	-0.398	0.000	0.000	0.000	0.000
74	A	1509	ALA	0	0.034	0.015	26.079	-0.362	-0.362	0.000	0.000	0.000	0.000
75	A	1510	ARG	1	0.965	0.981	22.310	23.679	23.679	0.000	0.000	0.000	0.000
76	A	1511	VAL	0	-0.049	-0.020	23.691	-0.729	-0.729	0.000	0.000	0.000	0.000
77	A	1512	GLU	-1	-0.838	-0.907	25.844	-21.044	-21.044	0.000	0.000	0.000	0.000
78	A	1513	ASN	0	-0.038	-0.022	20.454	-1.274	-1.274	0.000	0.000	0.000	0.000
79	A	1514	ALA	0	0.019	0.013	21.236	-0.907	-0.907	0.000	0.000	0.000	0.000
80	A	1515	LEU	0	-0.057	-0.052	22.310	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	1516	ASN	0	-0.079	-0.040	23.250	0.125	0.125	0.000	0.000	0.000	0.000
82	A	1517	ASN	0	0.029	0.030	16.691	-1.613	-1.613	0.000	0.000	0.000	0.000
83	A	1518	LEU	0	-0.088	-0.035	19.792	-0.762	-0.762	0.000	0.000	0.000	0.000
84	A	1519	ASP	-1	-0.966	-0.990	22.218	-24.331	-24.331	0.000	0.000	0.000	0.000
85	A	1520	ASP	-1	-0.910	-0.940	20.122	-27.868	-27.868	0.000	0.000	0.000	0.000
86	A	1521	GLY	0	-0.047	-0.012	20.319	-0.715	-0.715	0.000	0.000	0.000	0.000
87	A	1522	ALA	0	0.002	-0.012	21.023	1.369	1.369	0.000	0.000	0.000	0.000
88	A	1523	SER	0	-0.029	-0.024	22.293	-1.015	-1.015	0.000	0.000	0.000	0.000
89	A	1524	PRO	0	-0.023	0.004	24.585	0.658	0.658	0.000	0.000	0.000	0.000
90	A	1525	GLY	0	0.022	0.009	28.258	0.029	0.029	0.000	0.000	0.000	0.000
91	A	1526	ASP	-1	-0.865	-0.943	25.701	-22.128	-22.128	0.000	0.000	0.000	0.000
92	A	1527	ARG	1	1.001	0.990	28.085	20.385	20.385	0.000	0.000	0.000	0.000
93	A	1528	GLN	0	-0.015	-0.005	28.964	0.243	0.243	0.000	0.000	0.000	0.000
94	A	1529	SER	0	-0.021	-0.006	29.859	0.557	0.557	0.000	0.000	0.000	0.000
95	A	1530	LEU	0	0.035	0.010	25.114	0.343	0.343	0.000	0.000	0.000	0.000
96	A	1531	LEU	0	0.037	0.030	29.577	0.134	0.134	0.000	0.000	0.000	0.000
97	A	1532	GLU	-1	-0.837	-0.898	32.439	-16.369	-16.369	0.000	0.000	0.000	0.000
98	A	1533	LYS	1	0.865	0.915	30.866	18.225	18.225	0.000	0.000	0.000	0.000
99	A	1534	GLN	0	-0.005	-0.019	31.044	0.654	0.654	0.000	0.000	0.000	0.000
100	A	1535	ARG	1	0.889	0.936	32.608	16.068	16.068	0.000	0.000	0.000	0.000
101	A	1536	VAL	0	-0.035	-0.024	35.370	0.356	0.356	0.000	0.000	0.000	0.000
102	A	1537	LEU	0	-0.012	-0.009	30.741	0.181	0.181	0.000	0.000	0.000	0.000
103	A	1538	ILE	0	0.037	0.020	34.428	0.125	0.125	0.000	0.000	0.000	0.000
104	A	1539	GLN	0	-0.069	-0.026	36.619	0.244	0.244	0.000	0.000	0.000	0.000
105	A	1540	GLN	0	-0.002	-0.014	36.603	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	1541	HIS	0	0.026	0.014	34.760	0.135	0.135	0.000	0.000	0.000	0.000
107	A	1542	GLU	-1	-0.844	-0.901	37.696	-15.687	-15.687	0.000	0.000	0.000	0.000
108	A	1543	ASP	-1	-0.877	-0.930	40.975	-14.234	-14.234	0.000	0.000	0.000	0.000
109	A	1544	ALA	0	-0.036	-0.032	38.792	0.241	0.241	0.000	0.000	0.000	0.000
110	A	1545	LYS	1	0.846	0.901	38.168	15.996	15.996	0.000	0.000	0.000	0.000
111	A	1546	GLU	-1	-0.802	-0.891	41.574	-12.966	-12.966	0.000	0.000	0.000	0.000
112	A	1547	LEU	0	-0.052	-0.033	43.328	0.301	0.301	0.000	0.000	0.000	0.000
113	A	1548	LYS	1	0.825	0.898	40.057	15.253	15.253	0.000	0.000	0.000	0.000
114	A	1549	GLU	-1	-0.890	-0.946	43.390	-13.805	-13.805	0.000	0.000	0.000	0.000
115	A	1550	ASN	0	-0.113	-0.065	46.250	0.571	0.571	0.000	0.000	0.000	0.000
116	A	1551	LEU	0	-0.054	-0.022	43.803	0.275	0.275	0.000	0.000	0.000	0.000
117	A	1552	ASP	-1	-0.791	-0.868	44.334	-14.324	-14.324	0.000	0.000	0.000	0.000
118	A	1553	ARG	1	0.885	0.929	47.362	12.893	12.893	0.000	0.000	0.000	0.000
119	A	1554	ARG	1	0.774	0.872	49.274	12.973	12.973	0.000	0.000	0.000	0.000
120	A	1555	GLU	-1	-0.778	-0.859	47.217	-12.668	-12.668	0.000	0.000	0.000	0.000
121	A	1556	ARG	1	0.819	0.895	49.913	12.585	12.585	0.000	0.000	0.000	0.000
122	A	1557	ILE	0	0.012	0.018	52.850	0.224	0.224	0.000	0.000	0.000	0.000
123	A	1558	VAL	0	-0.048	-0.024	51.738	0.233	0.233	0.000	0.000	0.000	0.000
124	A	1559	PHE	0	0.021	0.006	52.121	0.169	0.169	0.000	0.000	0.000	0.000
125	A	1560	ASP	-1	-0.880	-0.952	54.167	-11.099	-11.099	0.000	0.000	0.000	0.000
126	A	1561	ILE	0	-0.127	-0.065	56.599	0.253	0.253	0.000	0.000	0.000	0.000
127	A	1562	LEU	0	0.001	-0.006	53.425	0.160	0.160	0.000	0.000	0.000	0.000
128	A	1563	ALA	0	0.010	0.009	57.489	0.114	0.114	0.000	0.000	0.000	0.000
129	A	1564	ASN	0	-0.079	-0.026	58.829	0.223	0.223	0.000	0.000	0.000	0.000
130	A	1565	TYR	0	-0.097	-0.072	60.377	0.258	0.258	0.000	0.000	0.000	0.000
131	A	1566	LEU	0	-0.044	-0.015	54.807	0.033	0.033	0.000	0.000	0.000	0.000
132	A	1567	SER	0	0.027	0.018	57.347	0.109	0.109	0.000	0.000	0.000	0.000
133	A	1568	GLU	-1	-0.896	-0.964	55.922	-11.081	-11.081	0.000	0.000	0.000	0.000
134	A	1569	GLU	-1	-0.950	-0.965	53.072	-11.691	-11.691	0.000	0.000	0.000	0.000
135	A	1570	SER	0	0.028	0.003	52.036	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	1571	LEU	0	-0.028	-0.002	52.327	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	1572	ALA	0	0.025	0.016	49.491	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	1573	ASP	-1	-0.891	-0.949	47.822	-13.149	-13.149	0.000	0.000	0.000	0.000
139	A	1574	TYR	0	-0.078	-0.062	47.256	-0.333	-0.333	0.000	0.000	0.000	0.000
140	A	1575	GLU	-1	-0.834	-0.923	47.150	-12.997	-12.997	0.000	0.000	0.000	0.000
141	A	1576	HIS	0	-0.025	-0.011	41.896	-0.592	-0.592	0.000	0.000	0.000	0.000
142	A	1577	PHE	0	-0.005	0.024	42.774	-0.407	-0.407	0.000	0.000	0.000	0.000
143	A	1578	VAL	0	0.009	0.004	42.548	-0.431	-0.431	0.000	0.000	0.000	0.000
144	A	1579	LYS	1	0.953	0.985	39.887	15.080	15.080	0.000	0.000	0.000	0.000
145	A	1580	MET	0	0.027	0.015	36.448	-0.530	-0.530	0.000	0.000	0.000	0.000
146	A	1581	LYS	1	0.863	0.939	37.648	14.807	14.807	0.000	0.000	0.000	0.000
147	A	1582	SER	0	-0.101	-0.064	37.232	-0.432	-0.432	0.000	0.000	0.000	0.000
148	A	1583	ALA	0	0.026	0.002	35.005	-0.454	-0.454	0.000	0.000	0.000	0.000
149	A	1584	LEU	0	0.031	0.016	33.267	-0.630	-0.630	0.000	0.000	0.000	0.000
150	A	1585	ILE	0	-0.016	-0.005	32.219	-0.649	-0.649	0.000	0.000	0.000	0.000
151	A	1586	ILE	0	-0.027	-0.019	30.687	-0.520	-0.520	0.000	0.000	0.000	0.000
152	A	1587	GLU	-1	-0.896	-0.948	28.554	-21.861	-21.861	0.000	0.000	0.000	0.000
153	A	1588	GLN	0	-0.029	-0.016	27.429	-0.740	-0.740	0.000	0.000	0.000	0.000
154	A	1589	ARG	1	0.854	0.923	26.899	19.675	19.675	0.000	0.000	0.000	0.000
155	A	1590	GLU	-1	-0.812	-0.888	24.132	-25.284	-25.284	0.000	0.000	0.000	0.000
156	A	1591	LEU	0	-0.026	-0.028	22.999	-1.583	-1.583	0.000	0.000	0.000	0.000
157	A	1592	GLU	-1	-0.846	-0.903	22.009	-23.646	-23.646	0.000	0.000	0.000	0.000
158	A	1593	ASP	-1	-0.903	-0.952	21.602	-26.494	-26.494	0.000	0.000	0.000	0.000
159	A	1594	LYS	1	0.823	0.905	18.686	25.053	25.053	0.000	0.000	0.000	0.000
160	A	1595	ILE	0	-0.046	-0.022	17.248	-2.209	-2.209	0.000	0.000	0.000	0.000
161	A	1596	HIS	0	-0.014	0.012	17.018	-1.101	-1.101	0.000	0.000	0.000	0.000
162	A	1597	LEU	0	0.005	0.005	13.974	-1.678	-1.678	0.000	0.000	0.000	0.000
163	A	1598	GLY	0	-0.015	-0.015	13.065	-3.004	-3.004	0.000	0.000	0.000	0.000
164	A	1599	GLU	-1	-0.984	-0.999	12.209	-37.312	-37.312	0.000	0.000	0.000	0.000
165	A	1600	GLU	-1	-0.958	-0.987	12.387	-38.436	-38.436	0.000	0.000	0.000	0.000
166	A	1601	GLN	0	-0.029	-0.020	8.697	0.222	0.222	0.000	0.000	0.000	0.000
167	A	1602	LEU	0	-0.070	-0.038	7.033	-7.994	-7.994	0.000	0.000	0.000	0.000
168	A	1603	LYS	1	0.897	0.964	8.298	35.622	35.622	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1436:LYS)