FMO DATABASE

FMODB ID: 3Z8QL

Calculation Name: 4ZRY-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZRY

Chain ID: A

ChEMBL ID:

UniProt ID: P13645

Base Structure: X-ray

Registration Date: 2025-10-04

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	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-548573.458921
FMO2-HF: Nuclear repulsion	503932.931771
FMO2-HF: Total energy	-44640.52715
FMO2-MP2: Total energy	-44771.044442

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:347:LEU)

Summations of interaction energy for fragment #1(A:347:LEU)

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.
-141.297	-138.809	16.431	-10.061	-8.86	-0.103

Interaction energy analysis for fragmet #1(A:347:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.894

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	349	THR	0	0.080	0.032	3.192	-1.296	0.577	0.029	-0.733	-1.169	-0.002
4	A	350	GLU	-1	-0.855	-0.902	1.806	-114.115	-114.774	16.373	-8.922	-6.792	-0.099
5	A	351	ILE	0	0.005	-0.002	3.070	8.495	9.584	0.030	-0.398	-0.722	-0.002
6	A	352	ASP	-1	-0.902	-0.955	5.176	-23.257	-23.072	-0.001	-0.008	-0.177	0.000
7	A	353	ASN	0	0.026	0.017	6.926	6.068	6.068	0.000	0.000	0.000	0.000
8	A	354	ASN	0	-0.018	-0.012	5.616	6.672	6.672	0.000	0.000	0.000	0.000
9	A	355	ILE	0	-0.014	0.002	8.898	3.357	3.357	0.000	0.000	0.000	0.000
10	A	356	GLU	-1	-0.896	-0.919	11.070	-19.371	-19.371	0.000	0.000	0.000	0.000
11	A	357	GLN	0	-0.022	-0.021	10.565	3.178	3.178	0.000	0.000	0.000	0.000
12	A	358	ILE	0	-0.002	0.002	11.977	2.086	2.086	0.000	0.000	0.000	0.000
13	A	359	SER	0	-0.060	-0.047	14.792	1.922	1.922	0.000	0.000	0.000	0.000
14	A	360	SER	0	-0.014	-0.008	16.079	1.485	1.485	0.000	0.000	0.000	0.000
15	A	361	TYR	0	0.024	0.000	14.315	0.737	0.737	0.000	0.000	0.000	0.000
16	A	362	LYS	1	0.910	0.970	18.767	14.597	14.597	0.000	0.000	0.000	0.000
17	A	363	SER	0	-0.024	-0.009	20.758	0.700	0.700	0.000	0.000	0.000	0.000
18	A	364	GLU	-1	-0.895	-0.946	21.148	-12.934	-12.934	0.000	0.000	0.000	0.000
19	A	365	ILE	0	-0.012	-0.022	21.380	0.747	0.747	0.000	0.000	0.000	0.000
20	A	366	THR	0	-0.097	-0.063	24.085	0.675	0.675	0.000	0.000	0.000	0.000
21	A	367	GLU	-1	-0.844	-0.915	26.464	-10.184	-10.184	0.000	0.000	0.000	0.000
22	A	368	LEU	0	-0.039	-0.025	24.912	0.501	0.501	0.000	0.000	0.000	0.000
23	A	369	ARG	1	0.905	0.955	27.989	10.391	10.391	0.000	0.000	0.000	0.000
24	A	370	ARG	1	0.935	0.963	29.855	9.684	9.684	0.000	0.000	0.000	0.000
25	A	371	ASN	0	-0.020	-0.006	30.408	0.557	0.557	0.000	0.000	0.000	0.000
26	A	372	VAL	0	0.049	0.022	31.666	0.307	0.307	0.000	0.000	0.000	0.000
27	A	373	GLN	0	0.001	0.002	34.230	0.041	0.041	0.000	0.000	0.000	0.000
28	A	374	ALA	0	-0.023	-0.020	36.060	0.261	0.261	0.000	0.000	0.000	0.000
29	A	375	LEU	0	-0.006	0.008	36.992	0.228	0.228	0.000	0.000	0.000	0.000
30	A	376	GLU	-1	-0.959	-0.978	38.470	-7.533	-7.533	0.000	0.000	0.000	0.000
31	A	377	ILE	0	0.029	0.006	40.303	0.230	0.230	0.000	0.000	0.000	0.000
32	A	378	GLU	-1	-0.908	-0.941	41.866	-7.051	-7.051	0.000	0.000	0.000	0.000
33	A	379	LEU	0	-0.018	-0.025	41.593	0.213	0.213	0.000	0.000	0.000	0.000
34	A	380	GLN	0	-0.029	-0.006	44.543	0.294	0.294	0.000	0.000	0.000	0.000
35	A	381	SER	0	-0.017	-0.006	46.449	0.237	0.237	0.000	0.000	0.000	0.000
36	A	382	GLN	0	0.032	0.011	46.528	0.247	0.247	0.000	0.000	0.000	0.000
37	A	383	LEU	0	-0.025	-0.010	47.127	0.175	0.175	0.000	0.000	0.000	0.000
38	A	384	ALA	0	-0.005	0.000	50.527	0.153	0.153	0.000	0.000	0.000	0.000
39	A	385	LEU	0	0.014	0.016	52.165	0.156	0.156	0.000	0.000	0.000	0.000
40	A	386	LYS	1	0.880	0.940	52.564	6.083	6.083	0.000	0.000	0.000	0.000
41	A	387	GLN	0	-0.009	-0.003	53.917	0.191	0.191	0.000	0.000	0.000	0.000
42	A	388	SER	0	-0.045	-0.032	56.812	0.135	0.135	0.000	0.000	0.000	0.000
43	A	389	LEU	0	0.024	0.011	56.448	0.112	0.112	0.000	0.000	0.000	0.000
44	A	390	GLU	-1	-0.854	-0.910	57.341	-5.622	-5.622	0.000	0.000	0.000	0.000
45	A	391	ALA	0	0.005	0.006	60.776	0.099	0.099	0.000	0.000	0.000	0.000
46	A	392	SER	0	-0.057	-0.043	62.423	0.107	0.107	0.000	0.000	0.000	0.000
47	A	393	LEU	0	0.002	0.019	62.924	0.078	0.078	0.000	0.000	0.000	0.000
48	A	394	ALA	0	0.035	0.013	64.946	0.089	0.089	0.000	0.000	0.000	0.000
49	A	395	GLU	-1	-0.856	-0.912	66.794	-4.559	-4.559	0.000	0.000	0.000	0.000
50	A	396	THR	0	-0.049	-0.031	67.388	0.100	0.100	0.000	0.000	0.000	0.000
51	A	397	GLU	-1	-0.921	-0.962	67.608	-4.735	-4.735	0.000	0.000	0.000	0.000
52	A	398	GLY	0	0.009	0.008	70.688	0.080	0.080	0.000	0.000	0.000	0.000
53	A	399	ARG	1	0.826	0.896	70.553	4.628	4.628	0.000	0.000	0.000	0.000
54	A	400	TYR	0	0.013	-0.012	71.578	0.095	0.095	0.000	0.000	0.000	0.000
55	A	401	CYS	0	0.012	0.016	74.862	0.092	0.092	0.000	0.000	0.000	0.000
56	A	402	VAL	0	0.015	0.016	76.665	0.075	0.075	0.000	0.000	0.000	0.000
57	A	403	GLN	0	-0.047	-0.027	77.948	0.067	0.067	0.000	0.000	0.000	0.000
58	A	404	LEU	0	0.006	-0.008	78.711	0.065	0.065	0.000	0.000	0.000	0.000
59	A	405	SER	0	-0.019	-0.018	80.095	0.063	0.063	0.000	0.000	0.000	0.000
60	A	406	GLN	0	-0.024	-0.011	81.695	0.010	0.010	0.000	0.000	0.000	0.000
61	A	407	ILE	0	0.002	0.001	84.121	0.056	0.056	0.000	0.000	0.000	0.000
62	A	408	GLN	0	0.017	0.008	84.438	0.082	0.082	0.000	0.000	0.000	0.000
63	A	409	ALA	0	0.011	0.018	86.986	0.047	0.047	0.000	0.000	0.000	0.000
64	A	410	GLN	0	-0.029	-0.018	88.905	0.048	0.048	0.000	0.000	0.000	0.000
65	A	411	ILE	0	-0.006	0.007	89.167	0.045	0.045	0.000	0.000	0.000	0.000
66	A	412	SER	0	0.019	0.003	90.278	0.043	0.043	0.000	0.000	0.000	0.000
67	A	413	ALA	0	-0.020	-0.013	92.898	0.043	0.043	0.000	0.000	0.000	0.000
68	A	414	LEU	0	-0.036	-0.008	94.721	0.043	0.043	0.000	0.000	0.000	0.000
69	A	415	GLU	-1	-0.940	-0.986	93.439	-3.470	-3.470	0.000	0.000	0.000	0.000
70	A	416	GLU	-1	-0.956	-0.973	97.107	-3.220	-3.220	0.000	0.000	0.000	0.000
71	A	417	GLN	0	0.042	0.026	98.889	0.060	0.060	0.000	0.000	0.000	0.000
72	A	418	LEU	0	-0.028	-0.008	99.516	0.045	0.045	0.000	0.000	0.000	0.000
73	A	419	GLN	0	-0.028	-0.029	101.145	0.022	0.022	0.000	0.000	0.000	0.000
74	A	420	GLN	0	0.000	0.006	102.885	0.024	0.024	0.000	0.000	0.000	0.000
75	A	421	ILE	0	0.017	0.002	104.871	0.039	0.039	0.000	0.000	0.000	0.000
76	A	422	ARG	1	0.918	0.970	102.353	3.200	3.200	0.000	0.000	0.000	0.000
77	A	423	ALA	0	0.022	0.021	107.051	0.024	0.024	0.000	0.000	0.000	0.000
78	A	424	GLU	-1	-0.920	-0.948	108.936	-2.880	-2.880	0.000	0.000	0.000	0.000
79	A	425	THR	0	-0.068	-0.062	109.388	0.031	0.031	0.000	0.000	0.000	0.000
80	A	426	GLU	-1	-0.973	-0.979	111.151	-2.925	-2.925	0.000	0.000	0.000	0.000
81	A	427	CYS	0	0.024	0.008	112.961	0.034	0.034	0.000	0.000	0.000	0.000
82	A	428	GLN	0	0.044	0.027	114.831	0.029	0.029	0.000	0.000	0.000	0.000
83	A	429	ASN	0	-0.055	-0.030	115.245	0.041	0.041	0.000	0.000	0.000	0.000
84	A	430	THR	0	-0.067	-0.043	117.066	0.028	0.028	0.000	0.000	0.000	0.000
85	A	431	GLU	-1	-0.890	-0.946	119.450	-2.669	-2.669	0.000	0.000	0.000	0.000
86	A	432	TYR	0	-0.076	-0.031	120.286	0.031	0.031	0.000	0.000	0.000	0.000
87	A	433	GLN	0	0.003	-0.004	120.369	0.043	0.043	0.000	0.000	0.000	0.000
88	A	434	GLN	0	0.036	0.020	123.051	0.013	0.013	0.000	0.000	0.000	0.000
89	A	435	LEU	0	-0.003	0.004	125.254	0.031	0.031	0.000	0.000	0.000	0.000
90	A	436	LEU	0	-0.025	-0.007	125.178	0.030	0.030	0.000	0.000	0.000	0.000
91	A	437	ASP	-1	-0.893	-0.950	127.263	-2.560	-2.560	0.000	0.000	0.000	0.000
92	A	438	ILE	0	-0.040	-0.025	129.579	0.033	0.033	0.000	0.000	0.000	0.000
93	A	439	LYS	1	0.890	0.957	130.407	2.491	2.491	0.000	0.000	0.000	0.000
94	A	440	ILE	0	-0.034	-0.033	131.046	0.023	0.023	0.000	0.000	0.000	0.000
95	A	441	ARG	1	0.889	0.935	133.325	2.422	2.422	0.000	0.000	0.000	0.000
96	A	442	LEU	0	-0.004	-0.023	135.346	0.021	0.021	0.000	0.000	0.000	0.000
97	A	443	GLU	-1	-0.927	-0.947	135.777	-2.383	-2.383	0.000	0.000	0.000	0.000
98	A	444	ASN	0	-0.005	-0.008	137.234	0.030	0.030	0.000	0.000	0.000	0.000
99	A	445	GLU	-1	-0.771	-0.843	139.834	-2.322	-2.322	0.000	0.000	0.000	0.000
100	A	446	ILE	0	-0.022	-0.006	140.091	0.023	0.023	0.000	0.000	0.000	0.000
101	A	447	GLN	0	0.006	0.015	141.364	0.023	0.023	0.000	0.000	0.000	0.000
102	A	448	THR	0	-0.065	-0.053	143.337	0.019	0.019	0.000	0.000	0.000	0.000
103	A	449	TYR	0	-0.014	-0.018	143.523	0.025	0.025	0.000	0.000	0.000	0.000
104	A	450	ARG	1	0.863	0.940	144.042	2.273	2.273	0.000	0.000	0.000	0.000
105	A	451	SER	0	-0.047	-0.041	147.748	0.014	0.014	0.000	0.000	0.000	0.000
106	A	452	LEU	0	-0.029	-0.025	149.614	0.013	0.013	0.000	0.000	0.000	0.000
107	A	453	LEU	0	-0.006	0.007	151.239	0.011	0.011	0.000	0.000	0.000	0.000
108	A	454	GLU	-1	-0.967	-0.981	149.930	-2.188	-2.188	0.000	0.000	0.000	0.000
109	A	455	GLY	0	-0.073	-0.038	153.515	0.009	0.009	0.000	0.000	0.000	0.000
110	A	456	GLU	-2	-1.954	-1.954	155.655	-4.148	-4.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:347:LEU)