FMO DATABASE

FMODB ID: 6ZVVZ

Calculation Name: 1S3J-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S3J

Chain ID: A

ChEMBL ID:

UniProt ID: O32181

Base Structure: X-ray

Registration Date: 2025-10-03

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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1161982.747162
FMO2-HF: Nuclear repulsion	1105150.835808
FMO2-HF: Total energy	-56831.911354
FMO2-MP2: Total energy	-56994.746914

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-74.266	-71.185	0.171	-1.063	-2.189	-0.004

Interaction energy analysis for fragmet #1(A:3:SER)

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 : 0.906

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	5	ASP	-1	-0.812	-0.909	3.832	-37.008	-35.278	-0.010	-0.592	-1.129	-0.002
4	A	6	GLN	0	-0.084	-0.032	2.751	2.590	3.649	0.182	-0.407	-0.834	-0.002
5	A	7	LEU	0	0.041	0.026	4.058	5.685	5.977	-0.001	-0.064	-0.226	0.000
6	A	8	MET	0	-0.016	-0.016	5.771	7.380	7.380	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.005	-0.003	7.762	5.296	5.296	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.841	-0.914	6.917	-36.627	-36.627	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.006	0.005	9.403	3.323	3.323	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.008	-0.005	11.760	1.797	1.797	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.022	0.007	12.127	2.027	2.027	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.036	-0.027	13.249	1.798	1.798	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.005	-0.006	15.632	1.465	1.465	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.039	-0.009	17.461	0.739	0.739	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.013	0.003	18.689	1.094	1.094	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.022	-0.009	18.728	0.957	0.957	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.025	0.016	21.626	0.819	0.819	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.000	-0.014	22.140	0.143	0.143	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.908	0.968	23.235	13.672	13.672	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.033	0.016	24.043	0.487	0.487	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.025	-0.009	27.224	0.344	0.344	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.008	-0.009	28.686	0.393	0.393	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.694	-0.799	30.397	-10.087	-10.087	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.097	-0.040	29.620	0.304	0.304	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.026	-0.005	32.765	0.257	0.257	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.888	-0.936	35.104	-8.386	-8.386	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.025	-0.013	36.026	0.388	0.388	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.028	0.005	35.782	0.068	0.068	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.913	-0.956	38.141	-8.105	-8.105	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.887	0.953	40.859	7.331	7.331	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.025	0.011	41.212	0.350	0.350	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.016	0.029	43.238	0.147	0.147	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.043	-0.030	39.807	0.136	0.136	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.037	0.012	39.363	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.056	0.000	34.399	0.049	0.049	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.019	0.015	36.505	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	39	GLN	0	0.041	0.020	38.723	0.121	0.121	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.050	0.024	35.272	0.077	0.077	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.040	0.021	33.479	0.033	0.033	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.010	0.006	37.493	0.045	0.045	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.004	0.002	40.935	0.061	0.061	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.021	0.010	36.432	0.060	0.060	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.059	-0.032	38.342	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.021	-0.012	39.434	0.073	0.073	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.842	0.917	40.364	7.617	7.617	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.916	0.966	33.898	9.314	9.314	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.013	-0.013	37.896	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.012	0.032	42.680	0.168	0.168	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.094	-0.075	45.974	0.150	0.150	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.005	0.000	41.089	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.867	0.935	45.725	6.942	6.942	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.013	-0.006	45.482	-0.178	-0.178	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.018	-0.024	45.212	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.778	-0.869	42.481	-7.273	-7.273	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.011	0.007	40.814	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.042	-0.033	40.112	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.942	-0.968	39.103	-7.995	-7.995	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.920	0.948	36.580	8.060	8.060	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.062	-0.016	35.473	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.892	-0.920	32.958	-9.740	-9.740	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.064	-0.022	37.322	0.105	0.105	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.948	0.960	40.371	7.512	7.512	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.095	0.022	44.121	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.009	0.014	46.488	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.021	0.015	43.165	0.073	0.073	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.059	0.021	42.607	0.006	0.006	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.052	-0.031	45.114	0.110	0.110	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.027	0.023	46.786	0.056	0.056	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.073	-0.031	40.758	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.040	0.011	45.780	0.023	0.023	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.816	-0.902	48.461	-6.207	-6.207	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.890	0.941	46.326	6.938	6.938	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.015	0.010	44.220	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.781	-0.868	48.501	-5.990	-5.990	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.047	-0.021	52.093	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.777	0.884	45.703	7.089	7.089	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.010	0.004	51.561	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.011	0.007	46.150	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.029	-0.019	47.058	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.035	0.030	50.046	0.127	0.127	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.727	0.838	51.740	6.094	6.094	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.026	0.012	53.462	0.120	0.120	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.070	-0.040	54.358	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.009	-0.014	51.644	0.104	0.104	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.022	-0.030	54.872	0.089	0.089	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.908	0.961	53.499	6.037	6.037	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.773	-0.863	55.400	-5.601	-5.601	0.000	0.000	0.000	0.000
88	A	90	ARG	1	1.018	1.008	56.263	5.137	5.137	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.795	0.869	57.171	5.633	5.633	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.030	0.002	51.922	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.015	-0.009	51.803	0.077	0.077	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.808	-0.884	49.797	-6.498	-6.498	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.000	-0.011	45.908	0.102	0.102	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.017	0.017	48.311	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.015	0.004	44.165	0.018	0.018	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.007	-0.005	48.596	0.054	0.054	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.874	-0.937	49.723	-6.236	-6.236	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.867	-0.949	49.748	-6.187	-6.187	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.018	0.004	47.449	-0.146	-0.146	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.916	-0.938	45.464	-7.388	-7.388	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.033	0.015	44.678	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.824	0.912	44.470	6.916	6.916	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.011	-0.011	37.298	-0.254	-0.254	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.843	-0.933	40.123	-8.242	-8.242	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.897	-0.950	40.535	-7.225	-7.225	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.034	-0.017	37.381	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.028	-0.002	34.506	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.000	-0.003	35.687	-0.310	-0.310	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.023	0.011	36.603	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.898	0.920	30.802	9.669	9.669	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.968	0.984	32.021	9.168	9.168	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.016	-0.010	32.223	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.015	-0.005	29.937	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	116	MET	0	0.003	0.000	25.611	-0.411	-0.411	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.015	-0.013	27.738	-0.389	-0.389	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.836	0.898	29.301	10.095	10.095	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.044	-0.035	24.396	-0.358	-0.358	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.021	-0.004	23.447	-0.399	-0.399	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.083	-0.042	25.480	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.043	-0.021	23.672	0.252	0.252	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.062	-0.009	20.142	-0.482	-0.482	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.019	-0.016	21.614	0.641	0.641	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.887	-0.961	23.850	-11.766	-11.766	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.960	-0.979	21.346	-14.351	-14.351	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.827	-0.889	18.224	-16.456	-16.456	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.026	-0.003	20.435	-0.315	-0.315	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.021	-0.011	23.455	0.095	0.095	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.024	-0.013	17.177	-0.858	-0.858	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.024	0.013	19.510	-0.363	-0.363	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.004	0.016	20.483	0.077	0.077	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.001	0.002	18.829	0.562	0.562	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.019	-0.014	15.283	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.050	-0.048	18.973	0.166	0.166	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.011	0.015	21.511	0.279	0.279	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.959	0.978	16.798	17.458	17.458	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.037	-0.026	16.344	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.006	0.006	20.453	0.199	0.199	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.032	-0.022	24.186	0.219	0.219	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.045	-0.032	20.872	0.212	0.212	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.037	-0.013	22.552	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.987	-0.988	23.958	-10.368	-10.368	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.147	-0.067	25.167	0.414	0.414	0.000	0.000	0.000	0.000
143	A	145	ASP	-2	-1.874	-1.918	25.788	-22.575	-22.575	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)