FMO DATABASE

FMODB ID: 97J82

Calculation Name: 6W4B-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6W4B

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

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	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-795584.567539
FMO2-HF: Nuclear repulsion	753436.418496
FMO2-HF: Total energy	-42148.149044
FMO2-MP2: Total energy	-42269.344659

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
73.466	75.883	0.395	-1.106	-1.706	0.002

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.922

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	8	VAL	0	-0.010	0.006	2.928	-0.291	2.126	0.395	-1.106	-1.706	0.002
4	A	9	ALA	0	0.023	0.017	5.538	2.597	2.597	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.010	0.004	9.283	0.389	0.389	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.927	0.963	11.528	20.461	20.461	0.000	0.000	0.000	0.000
7	A	12	GLN	0	0.051	0.027	14.489	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.060	-0.032	17.785	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.029	0.021	20.581	-0.390	-0.390	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.097	-0.039	22.624	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	16	ALA	0	0.075	0.064	24.978	0.221	0.221	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.008	-0.020	26.150	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.076	0.026	28.070	0.400	0.400	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.031	0.011	30.340	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.003	-0.007	33.048	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.063	0.026	28.777	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.018	0.005	32.195	-0.218	-0.218	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.008	0.008	34.340	0.048	0.048	0.000	0.000	0.000	0.000
19	A	24	CYS	0	-0.099	-0.007	29.261	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.013	-0.037	31.254	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.896	-0.926	31.651	-9.031	-9.031	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.887	-0.945	27.858	-11.537	-11.537	0.000	0.000	0.000	0.000
23	A	28	ASN	0	0.023	0.010	29.040	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.022	-0.008	25.294	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.010	0.013	21.112	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.017	0.009	18.995	-0.334	-0.334	0.000	0.000	0.000	0.000
27	A	32	TYR	0	-0.005	-0.007	15.432	-0.646	-0.646	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.024	-0.030	13.094	-0.486	-0.486	0.000	0.000	0.000	0.000
29	A	34	ASN	0	0.055	0.021	6.285	-1.093	-1.093	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.015	-0.003	8.295	2.225	2.225	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.017	0.004	7.082	-3.146	-3.146	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.982	0.985	8.827	20.606	20.606	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.032	0.017	10.891	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.017	0.003	12.963	1.214	1.214	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.917	0.949	12.537	15.445	15.445	0.000	0.000	0.000	0.000
36	A	41	PHE	0	0.020	0.028	9.873	1.039	1.039	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.031	0.000	12.599	-0.902	-0.902	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.052	-0.009	10.763	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.036	0.002	14.871	0.662	0.662	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.008	0.002	18.270	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.017	0.021	21.632	0.274	0.274	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.001	-0.018	23.586	0.302	0.302	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.786	-0.874	27.358	-10.777	-10.777	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.040	0.029	30.326	0.343	0.343	0.000	0.000	0.000	0.000
45	A	50	GLN	0	0.021	0.026	30.180	-0.339	-0.339	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.884	-0.944	31.815	-9.215	-9.215	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.060	-0.012	27.401	0.086	0.086	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.911	0.943	28.419	10.088	10.088	0.000	0.000	0.000	0.000
49	A	54	TRP	0	0.000	0.001	26.146	-0.425	-0.425	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.066	0.031	23.176	0.163	0.163	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.869	0.939	24.492	9.740	9.740	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.022	-0.003	20.569	-0.274	-0.274	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.021	0.015	23.763	0.114	0.114	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.829	0.916	22.915	11.258	11.258	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.003	-0.010	20.185	0.393	0.393	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.814	-0.881	22.974	-11.552	-11.552	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.038	0.023	25.301	0.375	0.375	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.073	-0.066	26.749	0.274	0.274	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.048	0.026	28.140	0.292	0.292	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.061	-0.027	26.464	-0.185	-0.185	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.003	0.005	20.582	0.134	0.134	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.014	-0.026	24.407	0.058	0.058	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.068	-0.034	19.773	-0.492	-0.492	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.810	-0.899	22.984	-11.330	-11.330	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.048	-0.020	22.665	-0.717	-0.717	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.798	-0.872	20.933	-14.438	-14.438	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.009	-0.027	24.520	0.090	0.090	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.018	0.011	25.392	-0.403	-0.403	0.000	0.000	0.000	0.000
69	A	74	CYS	0	-0.006	-0.006	22.722	0.388	0.388	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.959	0.986	25.694	9.697	9.697	0.000	0.000	0.000	0.000
71	A	76	PHE	0	-0.021	-0.015	23.787	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.023	0.007	27.780	0.307	0.307	0.000	0.000	0.000	0.000
73	A	78	THR	0	-0.031	-0.014	26.138	-0.447	-0.447	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.820	-0.922	28.699	-10.027	-10.027	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.094	-0.062	30.023	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	81	PRO	0	0.027	-0.001	31.720	0.237	0.237	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.911	0.961	34.606	9.234	9.234	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.057	0.041	36.113	0.202	0.202	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.019	0.018	33.150	-0.244	-0.244	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.853	0.934	30.886	10.400	10.400	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.002	0.004	30.752	-0.319	-0.319	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.807	0.890	26.479	11.564	11.564	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.017	0.009	27.060	0.087	0.087	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.022	-0.007	19.232	-0.233	-0.233	0.000	0.000	0.000	0.000
85	A	90	TYR	0	0.012	-0.014	23.017	0.182	0.182	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.037	0.004	16.271	-0.847	-0.847	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.007	0.007	17.203	0.850	0.850	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.863	0.917	19.113	11.935	11.935	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.002	0.007	19.426	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.063	-0.005	13.086	-1.207	-1.207	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.076	0.034	10.093	0.483	0.483	0.000	0.000	0.000	0.000
92	A	97	ASN	0	0.066	0.004	13.193	-0.478	-0.478	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.009	0.024	5.688	0.375	0.375	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.002	-0.023	9.096	-2.167	-2.167	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.805	0.879	10.767	17.301	17.301	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.038	0.024	12.433	0.872	0.872	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.046	-0.025	6.576	-0.938	-0.938	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.007	0.002	10.982	0.754	0.754	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.005	-0.008	14.354	0.872	0.872	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.031	0.017	14.005	0.908	0.908	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.020	-0.009	13.387	0.757	0.757	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.012	0.014	15.095	0.922	0.922	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.001	-0.002	18.070	0.737	0.737	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.026	0.001	16.423	0.508	0.508	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.081	-0.057	17.703	0.498	0.498	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.048	-0.016	20.422	0.803	0.803	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.946	0.980	23.345	11.283	11.283	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.004	-0.012	22.992	0.144	0.144	0.000	0.000	0.000	0.000
109	A	114	GLN	-1	-0.935	-0.953	27.094	-10.158	-10.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)