FMO DATABASE

FMODB ID: JV8K9

Calculation Name: 6HYF-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HYF

Chain ID: A

ChEMBL ID:

UniProt ID: Q64632

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	111
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-848021.418033
FMO2-HF: Nuclear repulsion	804486.403457
FMO2-HF: Total energy	-43535.014576
FMO2-MP2: Total energy	-43663.393615

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:1438:HIS)

Summations of interaction energy for fragment #1(A:1438:HIS)

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.
-76.519	-73.191	0.203	-1.426	-2.106	-0.008

Interaction energy analysis for fragmet #1(A:1438:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.903

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	1440	HIS	0	-0.007	-0.008	2.966	-8.917	-5.589	0.203	-1.426	-2.106	-0.008
4	A	1441	HIS	0	0.021	0.024	5.643	0.821	0.821	0.000	0.000	0.000	0.000
5	A	1442	HIS	0	0.010	0.037	9.113	0.048	0.048	0.000	0.000	0.000	0.000
6	A	1443	SER	0	0.000	-0.010	12.478	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	1444	SER	0	-0.050	-0.049	14.334	0.484	0.484	0.000	0.000	0.000	0.000
8	A	1445	GLY	0	0.007	0.007	12.664	0.718	0.718	0.000	0.000	0.000	0.000
9	A	1446	VAL	0	-0.035	-0.010	12.972	-0.647	-0.647	0.000	0.000	0.000	0.000
10	A	1447	ASP	-1	-0.780	-0.868	8.655	-36.357	-36.357	0.000	0.000	0.000	0.000
11	A	1448	LEU	0	-0.021	-0.015	8.770	2.782	2.782	0.000	0.000	0.000	0.000
12	A	1449	GLY	0	0.032	0.021	10.972	-0.575	-0.575	0.000	0.000	0.000	0.000
13	A	1450	THR	0	-0.096	-0.065	6.442	0.525	0.525	0.000	0.000	0.000	0.000
14	A	1451	GLU	-1	-0.916	-0.949	9.255	-19.843	-19.843	0.000	0.000	0.000	0.000
15	A	1452	ASN	0	-0.091	-0.042	12.747	2.273	2.273	0.000	0.000	0.000	0.000
16	A	1453	LEU	0	-0.016	-0.008	14.581	0.345	0.345	0.000	0.000	0.000	0.000
17	A	1454	TYR	0	-0.080	-0.046	18.142	0.978	0.978	0.000	0.000	0.000	0.000
18	A	1455	PHE	0	-0.019	-0.011	18.344	-0.976	-0.976	0.000	0.000	0.000	0.000
19	A	1456	GLN	0	0.035	0.054	20.562	0.337	0.337	0.000	0.000	0.000	0.000
20	A	1457	SER	0	-0.057	-0.036	21.188	-0.421	-0.421	0.000	0.000	0.000	0.000
21	A	1458	PRO	0	0.003	-0.007	20.297	0.506	0.506	0.000	0.000	0.000	0.000
22	A	1459	ASP	-1	-0.895	-0.934	23.300	-11.056	-11.056	0.000	0.000	0.000	0.000
23	A	1460	THR	0	-0.073	-0.049	25.426	-0.387	-0.387	0.000	0.000	0.000	0.000
24	A	1461	PRO	0	0.016	0.022	25.549	0.417	0.417	0.000	0.000	0.000	0.000
25	A	1462	THR	0	0.030	0.012	28.612	0.137	0.137	0.000	0.000	0.000	0.000
26	A	1463	ARG	1	0.910	0.947	31.470	8.142	8.142	0.000	0.000	0.000	0.000
27	A	1464	LEU	0	0.033	0.030	28.546	0.107	0.107	0.000	0.000	0.000	0.000
28	A	1465	VAL	0	-0.043	-0.031	32.580	0.331	0.331	0.000	0.000	0.000	0.000
29	A	1466	PHE	0	0.006	0.005	31.024	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	1467	SER	0	-0.027	-0.016	35.420	0.298	0.298	0.000	0.000	0.000	0.000
31	A	1468	ALA	0	0.039	0.032	36.630	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	1469	LEU	0	-0.042	-0.026	35.228	0.139	0.139	0.000	0.000	0.000	0.000
33	A	1470	GLY	0	0.016	0.006	38.924	0.151	0.151	0.000	0.000	0.000	0.000
34	A	1471	PRO	0	-0.021	-0.011	39.406	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	1472	THR	0	0.037	0.024	36.057	0.051	0.051	0.000	0.000	0.000	0.000
36	A	1473	SER	0	0.024	0.021	34.347	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	1474	LEU	0	-0.010	-0.002	32.498	0.272	0.272	0.000	0.000	0.000	0.000
38	A	1475	LYS	1	0.953	0.983	32.293	8.545	8.545	0.000	0.000	0.000	0.000
39	A	1476	VAL	0	0.023	0.005	28.645	0.204	0.204	0.000	0.000	0.000	0.000
40	A	1477	SER	0	0.000	-0.016	30.255	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	1478	TRP	0	-0.041	-0.009	25.154	0.227	0.227	0.000	0.000	0.000	0.000
42	A	1479	GLN	0	0.030	0.025	30.806	0.104	0.104	0.000	0.000	0.000	0.000
43	A	1480	GLU	-1	-0.869	-0.941	26.700	-11.537	-11.537	0.000	0.000	0.000	0.000
44	A	1481	PRO	0	-0.072	-0.022	25.239	0.353	0.353	0.000	0.000	0.000	0.000
45	A	1482	GLN	0	0.042	0.009	27.083	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	1483	CYS	0	-0.033	-0.022	23.143	-0.565	-0.565	0.000	0.000	0.000	0.000
47	A	1484	ASP	-1	-0.813	-0.886	25.255	-11.315	-11.315	0.000	0.000	0.000	0.000
48	A	1485	ARG	1	0.807	0.898	19.434	15.819	15.819	0.000	0.000	0.000	0.000
49	A	1486	ALA	0	0.011	0.002	22.342	0.182	0.182	0.000	0.000	0.000	0.000
50	A	1487	LEU	0	-0.001	0.002	21.012	-0.847	-0.847	0.000	0.000	0.000	0.000
51	A	1488	LEU	0	-0.003	-0.019	15.477	0.171	0.171	0.000	0.000	0.000	0.000
52	A	1489	GLY	0	-0.038	0.000	19.223	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	1490	TYR	0	-0.007	-0.036	20.341	0.036	0.036	0.000	0.000	0.000	0.000
54	A	1491	SER	0	-0.041	-0.010	17.356	-0.825	-0.825	0.000	0.000	0.000	0.000
55	A	1492	VAL	0	0.005	0.009	19.459	0.442	0.442	0.000	0.000	0.000	0.000
56	A	1493	GLU	-1	-0.824	-0.920	17.998	-16.648	-16.648	0.000	0.000	0.000	0.000
57	A	1494	TYR	0	0.019	0.004	22.288	0.366	0.366	0.000	0.000	0.000	0.000
58	A	1495	GLN	0	0.015	0.000	25.028	-0.698	-0.698	0.000	0.000	0.000	0.000
59	A	1496	LEU	0	0.037	0.027	27.398	0.287	0.287	0.000	0.000	0.000	0.000
60	A	1497	LEU	0	0.003	-0.011	30.155	-0.245	-0.245	0.000	0.000	0.000	0.000
61	A	1498	ASN	0	-0.045	-0.018	32.302	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	1499	GLY	0	0.018	0.021	29.124	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	1500	GLY	0	0.003	-0.008	28.201	0.309	0.309	0.000	0.000	0.000	0.000
64	A	1501	GLU	-1	-0.973	-0.982	23.285	-13.097	-13.097	0.000	0.000	0.000	0.000
65	A	1502	MET	0	-0.063	-0.020	18.566	0.339	0.339	0.000	0.000	0.000	0.000
66	A	1503	HIS	1	0.920	0.973	21.769	11.771	11.771	0.000	0.000	0.000	0.000
67	A	1504	ARG	1	0.891	0.941	14.827	18.576	18.576	0.000	0.000	0.000	0.000
68	A	1505	LEU	0	0.004	0.012	19.830	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	1506	ASN	0	0.011	-0.004	15.600	-0.599	-0.599	0.000	0.000	0.000	0.000
70	A	1507	ILE	0	-0.007	0.006	18.354	0.186	0.186	0.000	0.000	0.000	0.000
71	A	1508	PRO	0	-0.020	-0.008	18.442	-0.254	-0.254	0.000	0.000	0.000	0.000
72	A	1509	ASN	0	0.069	0.018	19.738	0.008	0.008	0.000	0.000	0.000	0.000
73	A	1510	PRO	0	0.035	0.033	22.236	0.198	0.198	0.000	0.000	0.000	0.000
74	A	1511	GLY	0	0.096	0.051	24.298	0.368	0.368	0.000	0.000	0.000	0.000
75	A	1512	GLN	0	-0.097	-0.044	25.329	0.170	0.170	0.000	0.000	0.000	0.000
76	A	1513	THR	0	-0.024	-0.012	26.189	-0.307	-0.307	0.000	0.000	0.000	0.000
77	A	1514	SER	0	-0.039	-0.025	28.270	0.430	0.430	0.000	0.000	0.000	0.000
78	A	1515	VAL	0	-0.004	-0.002	25.348	-0.269	-0.269	0.000	0.000	0.000	0.000
79	A	1516	VAL	0	0.001	0.002	28.356	0.331	0.331	0.000	0.000	0.000	0.000
80	A	1517	VAL	0	-0.023	-0.007	27.361	-0.404	-0.404	0.000	0.000	0.000	0.000
81	A	1518	GLU	-1	-0.915	-0.965	29.673	-9.298	-9.298	0.000	0.000	0.000	0.000
82	A	1519	ASP	-1	-0.928	-0.960	30.668	-9.794	-9.794	0.000	0.000	0.000	0.000
83	A	1520	LEU	0	-0.088	-0.030	30.360	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	1521	LEU	0	0.034	-0.003	33.611	0.265	0.265	0.000	0.000	0.000	0.000
85	A	1522	PRO	0	0.062	0.018	36.331	0.015	0.015	0.000	0.000	0.000	0.000
86	A	1523	ASN	0	-0.060	-0.029	39.767	0.132	0.132	0.000	0.000	0.000	0.000
87	A	1524	HIS	0	-0.071	-0.024	35.789	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	1525	SER	0	0.023	0.011	36.019	0.044	0.044	0.000	0.000	0.000	0.000
89	A	1526	TYR	0	0.009	0.008	30.071	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	1527	VAL	0	-0.019	-0.006	27.713	0.216	0.216	0.000	0.000	0.000	0.000
91	A	1528	PHE	0	0.006	-0.013	27.120	-0.355	-0.355	0.000	0.000	0.000	0.000
92	A	1529	ARG	1	0.897	0.961	22.044	13.170	13.170	0.000	0.000	0.000	0.000
93	A	1530	VAL	0	0.017	0.005	23.516	-0.403	-0.403	0.000	0.000	0.000	0.000
94	A	1531	ARG	1	0.890	0.961	16.379	16.981	16.981	0.000	0.000	0.000	0.000
95	A	1532	ALA	0	0.056	0.023	21.015	-0.274	-0.274	0.000	0.000	0.000	0.000
96	A	1533	GLN	0	-0.001	0.000	12.947	0.246	0.246	0.000	0.000	0.000	0.000
97	A	1534	SER	0	0.021	-0.001	17.193	0.663	0.663	0.000	0.000	0.000	0.000
98	A	1535	GLN	0	-0.024	-0.035	13.861	-1.769	-1.769	0.000	0.000	0.000	0.000
99	A	1536	GLU	-1	-0.760	-0.890	13.701	-17.712	-17.712	0.000	0.000	0.000	0.000
100	A	1537	GLY	0	0.033	0.013	14.478	-0.881	-0.881	0.000	0.000	0.000	0.000
101	A	1538	TRP	0	-0.014	-0.008	12.669	1.079	1.079	0.000	0.000	0.000	0.000
102	A	1539	GLY	0	0.066	0.038	17.415	0.354	0.354	0.000	0.000	0.000	0.000
103	A	1540	ARG	1	0.922	0.952	20.636	11.831	11.831	0.000	0.000	0.000	0.000
104	A	1541	GLU	-1	-0.874	-0.953	21.400	-13.896	-13.896	0.000	0.000	0.000	0.000
105	A	1542	ARG	1	0.807	0.903	24.108	10.572	10.572	0.000	0.000	0.000	0.000
106	A	1543	GLU	-1	-0.907	-0.964	27.194	-10.718	-10.718	0.000	0.000	0.000	0.000
107	A	1544	GLY	0	-0.026	-0.019	28.952	0.339	0.339	0.000	0.000	0.000	0.000
108	A	1545	VAL	0	-0.003	-0.003	31.098	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	1546	ILE	0	-0.032	-0.014	33.282	0.195	0.195	0.000	0.000	0.000	0.000
110	A	1547	THR	0	-0.027	-0.025	35.512	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	1548	ILE	-1	-0.867	-0.909	34.304	-7.744	-7.744	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1438:HIS)