FMO DATABASE

FMODB ID: 4GN6N

Calculation Name: 4JW3-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JW3

Chain ID: B

ChEMBL ID:

UniProt ID: P0A3S0

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	-729457.005632
FMO2-HF: Nuclear repulsion	690027.354983
FMO2-HF: Total energy	-39429.65065
FMO2-MP2: Total energy	-39545.020328

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(B:3:PRO)

Summations of interaction energy for fragment #1(B:3:PRO)

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.
-128.708	-118.231	7.578	-7.14	-10.916	-0.066

Interaction energy analysis for fragmet #1(B:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.915

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	B	5	ALA	0	0.092	0.038	3.865	0.582	2.177	-0.016	-0.751	-0.828	0.000
22	B	24	ALA	0	0.015	0.015	4.758	3.951	4.055	-0.001	-0.024	-0.078	0.000
23	B	25	GLY	0	0.039	0.020	2.727	-16.572	-14.103	0.749	-1.673	-1.546	-0.018
24	B	26	LEU	0	-0.072	-0.033	2.358	-23.211	-20.128	4.866	-3.412	-4.537	-0.036
25	B	27	GLN	0	0.013	0.000	3.565	4.296	4.344	0.004	0.046	-0.098	0.000
30	B	32	TYR	0	0.012	-0.007	4.610	-2.236	-2.079	-0.001	-0.008	-0.148	0.000
101	B	104	GLY	0	0.043	0.004	3.571	1.352	1.596	0.013	-0.066	-0.192	0.000
102	B	105	PRO	0	-0.130	-0.046	2.255	-12.319	-9.787	1.883	-1.406	-3.010	-0.010
103	B	106	GLU	-1	-0.873	-0.937	3.346	-24.807	-24.562	0.081	0.154	-0.479	-0.002
4	B	6	THR	0	-0.062	-0.037	6.351	1.951	1.951	0.000	0.000	0.000	0.000
5	B	7	VAL	0	0.019	0.016	10.163	0.266	0.266	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.028	0.012	13.228	0.681	0.681	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.027	-0.002	16.599	0.265	0.265	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.060	0.016	15.747	0.093	0.093	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.006	-0.003	17.715	0.286	0.286	0.000	0.000	0.000	0.000
10	B	12	GLY	0	-0.003	0.007	21.187	0.213	0.213	0.000	0.000	0.000	0.000
11	B	13	LEU	0	-0.041	-0.007	19.094	0.311	0.311	0.000	0.000	0.000	0.000
12	B	14	SER	0	0.037	0.010	23.812	0.587	0.587	0.000	0.000	0.000	0.000
13	B	15	ASP	-1	-0.834	-0.912	24.841	-11.729	-11.729	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.027	0.011	25.020	0.388	0.388	0.000	0.000	0.000	0.000
15	B	17	THR	0	-0.059	-0.040	21.939	0.176	0.176	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.004	-0.001	20.739	-0.504	-0.504	0.000	0.000	0.000	0.000
17	B	19	VAL	0	-0.010	0.006	16.198	0.087	0.087	0.000	0.000	0.000	0.000
18	B	20	LYS	1	0.949	0.970	15.194	16.806	16.806	0.000	0.000	0.000	0.000
19	B	21	VAL	0	0.022	0.014	10.170	-0.709	-0.709	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.002	-0.005	10.032	0.846	0.846	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.047	0.020	5.859	-1.440	-1.440	0.000	0.000	0.000	0.000
26	B	28	ALA	0	0.064	0.024	6.357	2.047	2.047	0.000	0.000	0.000	0.000
27	B	29	GLY	0	-0.039	-0.015	9.501	0.762	0.762	0.000	0.000	0.000	0.000
28	B	30	THR	0	-0.040	-0.008	7.938	1.281	1.281	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.018	-0.010	9.645	-0.875	-0.875	0.000	0.000	0.000	0.000
31	B	33	TRP	0	-0.020	-0.016	9.804	1.124	1.124	0.000	0.000	0.000	0.000
32	B	34	VAL	0	-0.022	-0.019	10.150	-1.825	-1.825	0.000	0.000	0.000	0.000
33	B	35	ALA	0	0.048	0.022	12.244	1.691	1.691	0.000	0.000	0.000	0.000
34	B	36	GLN	0	0.032	0.007	13.895	-1.046	-1.046	0.000	0.000	0.000	0.000
35	B	37	TRP	0	-0.003	-0.004	13.630	0.912	0.912	0.000	0.000	0.000	0.000
36	B	38	ALA	0	0.024	0.003	16.822	0.054	0.054	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.862	0.961	17.300	15.950	15.950	0.000	0.000	0.000	0.000
38	B	40	VAL	0	-0.031	-0.024	19.758	0.340	0.340	0.000	0.000	0.000	0.000
39	B	41	ASP	-1	-0.809	-0.891	22.895	-10.798	-10.798	0.000	0.000	0.000	0.000
40	B	42	THR	0	-0.078	-0.058	22.293	-0.849	-0.849	0.000	0.000	0.000	0.000
41	B	43	GLY	0	-0.029	-0.009	19.817	0.246	0.246	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.033	-0.001	20.416	-0.333	-0.333	0.000	0.000	0.000	0.000
43	B	45	TRP	0	0.033	0.001	14.834	-0.228	-0.228	0.000	0.000	0.000	0.000
44	B	46	ALA	0	0.003	0.005	19.352	0.255	0.255	0.000	0.000	0.000	0.000
45	B	47	TYR	0	-0.002	-0.006	17.573	-0.501	-0.501	0.000	0.000	0.000	0.000
46	B	48	ASN	0	0.017	-0.012	19.203	1.200	1.200	0.000	0.000	0.000	0.000
47	B	49	PRO	0	-0.014	-0.009	20.142	-0.550	-0.550	0.000	0.000	0.000	0.000
48	B	50	ALA	0	-0.027	-0.004	22.407	0.104	0.104	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.782	-0.864	20.804	-12.588	-12.588	0.000	0.000	0.000	0.000
50	B	52	ASN	0	-0.043	-0.021	16.752	-0.928	-0.928	0.000	0.000	0.000	0.000
51	B	53	SER	0	0.012	0.011	15.333	0.450	0.450	0.000	0.000	0.000	0.000
52	B	54	SER	0	0.004	0.000	13.896	-0.707	-0.707	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.035	-0.002	10.187	0.880	0.880	0.000	0.000	0.000	0.000
54	B	56	THR	0	0.001	-0.005	11.192	-1.165	-1.165	0.000	0.000	0.000	0.000
55	B	57	ALA	0	-0.030	-0.005	7.551	0.412	0.412	0.000	0.000	0.000	0.000
56	B	58	ASP	-1	-0.802	-0.911	9.612	-23.380	-23.380	0.000	0.000	0.000	0.000
57	B	59	ALA	0	-0.001	-0.030	10.666	-1.653	-1.653	0.000	0.000	0.000	0.000
58	B	60	ASN	0	-0.057	-0.018	10.260	0.272	0.272	0.000	0.000	0.000	0.000
59	B	61	GLY	0	0.036	0.044	7.244	-1.871	-1.871	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.098	-0.060	6.288	-5.118	-5.118	0.000	0.000	0.000	0.000
61	B	63	ALA	0	0.054	0.028	8.413	2.021	2.021	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.083	-0.055	9.880	-0.464	-0.464	0.000	0.000	0.000	0.000
63	B	65	THR	0	0.024	0.015	12.323	1.263	1.263	0.000	0.000	0.000	0.000
64	B	66	SER	0	-0.023	-0.011	14.815	-0.543	-0.543	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.016	0.001	14.721	0.070	0.070	0.000	0.000	0.000	0.000
66	B	68	THR	0	-0.010	-0.001	17.797	0.085	0.085	0.000	0.000	0.000	0.000
67	B	69	VAL	0	-0.006	0.008	17.994	0.001	0.001	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.803	0.878	20.826	12.427	12.427	0.000	0.000	0.000	0.000
69	B	71	ARG	1	0.869	0.923	22.977	10.283	10.283	0.000	0.000	0.000	0.000
70	B	72	SER	0	0.007	-0.002	25.539	-0.059	-0.059	0.000	0.000	0.000	0.000
71	B	73	PHE	0	0.013	0.005	20.756	0.007	0.007	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.750	-0.867	25.985	-10.070	-10.070	0.000	0.000	0.000	0.000
73	B	75	GLY	0	0.010	0.001	23.694	-0.326	-0.326	0.000	0.000	0.000	0.000
74	B	76	PHE	0	-0.032	-0.021	22.958	0.594	0.594	0.000	0.000	0.000	0.000
75	B	77	LEU	0	0.033	0.018	21.716	-0.739	-0.739	0.000	0.000	0.000	0.000
76	B	78	PHE	0	0.002	-0.015	19.069	0.001	0.001	0.000	0.000	0.000	0.000
77	B	79	ASP	-1	-0.851	-0.912	20.504	-11.957	-11.957	0.000	0.000	0.000	0.000
78	B	80	GLY	0	-0.015	0.004	23.676	0.413	0.413	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.052	-0.030	25.418	0.604	0.604	0.000	0.000	0.000	0.000
80	B	82	ARG	1	0.802	0.910	26.097	9.418	9.418	0.000	0.000	0.000	0.000
81	B	83	TRP	0	0.008	-0.004	25.904	0.210	0.210	0.000	0.000	0.000	0.000
82	B	84	GLY	0	-0.021	-0.032	27.683	0.493	0.493	0.000	0.000	0.000	0.000
83	B	85	THR	0	-0.050	-0.023	27.453	-0.328	-0.328	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.026	-0.001	22.627	0.053	0.053	0.000	0.000	0.000	0.000
85	B	87	ASP	-1	-0.787	-0.869	25.958	-10.793	-10.793	0.000	0.000	0.000	0.000
86	B	88	CYS	0	-0.077	-0.043	18.559	-0.857	-0.857	0.000	0.000	0.000	0.000
87	B	89	THR	0	-0.081	-0.062	24.004	-0.196	-0.196	0.000	0.000	0.000	0.000
88	B	90	THR	0	-0.061	-0.029	26.322	0.136	0.136	0.000	0.000	0.000	0.000
89	B	91	ALA	0	0.010	0.011	23.106	-0.174	-0.174	0.000	0.000	0.000	0.000
90	B	92	ALA	0	0.001	-0.004	19.170	-0.299	-0.299	0.000	0.000	0.000	0.000
91	B	94	GLN	0	0.015	-0.005	13.007	-0.856	-0.856	0.000	0.000	0.000	0.000
92	B	95	VAL	0	-0.010	0.001	11.376	1.052	1.052	0.000	0.000	0.000	0.000
93	B	96	GLY	0	0.014	0.015	9.395	-1.729	-1.729	0.000	0.000	0.000	0.000
94	B	97	LEU	0	-0.017	-0.025	5.926	1.231	1.231	0.000	0.000	0.000	0.000
95	B	98	SER	0	0.011	0.009	6.300	-4.132	-4.132	0.000	0.000	0.000	0.000
96	B	99	ASP	-1	-0.809	-0.920	7.108	-26.170	-26.170	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.031	-0.012	8.999	1.298	1.298	0.000	0.000	0.000	0.000
98	B	101	ALA	0	-0.035	-0.012	9.627	1.534	1.534	0.000	0.000	0.000	0.000
99	B	102	GLY	0	0.016	0.017	9.828	1.109	1.109	0.000	0.000	0.000	0.000
100	B	103	ASN	0	-0.076	-0.033	4.973	0.304	0.304	0.000	0.000	0.000	0.000
104	B	107	GLY	0	-0.030	0.000	6.691	-0.143	-0.143	0.000	0.000	0.000	0.000
105	B	108	VAL	0	-0.041	-0.019	8.832	0.859	0.859	0.000	0.000	0.000	0.000
106	B	109	ALA	0	0.000	-0.005	11.269	1.391	1.391	0.000	0.000	0.000	0.000
107	B	110	ILE	0	-0.039	-0.016	15.022	-0.099	-0.099	0.000	0.000	0.000	0.000
108	B	111	SER	0	-0.001	0.000	17.653	0.641	0.641	0.000	0.000	0.000	0.000
109	B	112	PHE	0	0.000	-0.015	21.119	0.031	0.031	0.000	0.000	0.000	0.000
110	B	113	ALA	0	-0.003	0.010	24.570	0.136	0.136	0.000	0.000	0.000	0.000
111	B	114	ALA	-1	-0.911	-0.933	27.834	-9.614	-9.614	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PRO)