FMO DATABASE

FMODB ID: 6543Z

Calculation Name: 6AWB-J-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AWB

Chain ID: J

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1350656.274495
FMO2-HF: Nuclear repulsion	1291982.259564
FMO2-HF: Total energy	-58674.01493
FMO2-MP2: Total energy	-58845.932023

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:1:PRO)

Summations of interaction energy for fragment #1(A:1: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.
234.624	241.372	1.123	-3.221	-4.651	-0.017

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.918 / q_NPA : 0.926

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	3	ARG	1	1.038	1.028	3.362	37.426	41.578	-0.017	-2.151	-1.985	-0.008
4	A	4	ARG	1	0.878	0.949	2.352	51.835	54.242	1.141	-1.034	-2.513	-0.009
5	A	5	VAL	0	0.088	0.048	4.075	-2.958	-2.769	-0.001	-0.036	-0.153	0.000
6	A	6	ILE	0	0.011	0.014	5.829	2.856	2.856	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.019	0.008	8.420	-1.245	-1.245	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.044	-0.025	9.786	-2.147	-2.147	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.976	0.991	8.526	26.904	26.904	0.000	0.000	0.000	0.000
10	A	10	LYS	1	1.004	0.994	13.617	14.797	14.797	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.026	-0.013	15.517	-0.811	-0.811	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.036	0.020	19.046	0.277	0.277	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.016	-0.006	22.759	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.736	-0.867	24.887	-10.347	-10.347	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.041	0.007	27.501	0.174	0.174	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.924	0.976	30.802	8.810	8.810	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.032	0.008	30.430	0.235	0.235	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.042	0.033	29.246	-0.320	-0.320	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.003	-0.008	26.932	-0.383	-0.383	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.905	-0.975	21.548	-13.953	-13.953	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.087	-0.038	21.766	-0.828	-0.828	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.077	0.037	22.809	-0.500	-0.500	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.029	0.016	22.824	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.815	0.923	16.618	15.095	15.095	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.059	0.012	20.051	-0.526	-0.526	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.061	0.041	22.179	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.054	-0.043	18.794	0.386	0.386	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.072	-0.021	17.487	-0.691	-0.691	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.014	19.980	0.069	0.069	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.012	0.021	19.993	0.508	0.508	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.022	-0.014	22.689	-0.614	-0.614	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.797	-0.911	22.944	-11.542	-11.542	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.004	0.005	22.293	0.346	0.346	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.848	0.931	23.202	11.276	11.276	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.949	0.963	22.426	13.104	13.104	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.033	0.023	25.804	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.026	0.010	29.491	0.181	0.181	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.002	0.004	26.392	0.196	0.196	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.890	-0.961	27.256	-11.010	-11.010	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.019	0.009	29.014	0.267	0.267	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.051	-0.022	30.561	0.254	0.254	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.022	-0.017	26.875	0.082	0.082	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.013	-0.033	30.313	0.226	0.226	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.009	0.004	33.404	0.230	0.230	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.049	-0.013	31.933	0.200	0.200	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.025	-0.015	30.856	0.082	0.082	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.940	33.739	-8.108	-8.108	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.036	-0.036	37.163	0.118	0.118	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.054	-0.022	32.032	0.073	0.073	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.006	0.013	36.305	0.065	0.065	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.012	-0.008	37.635	0.139	0.139	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.874	0.938	38.881	8.072	8.072	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.036	0.005	37.455	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.032	0.020	39.554	0.120	0.120	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.809	0.897	36.421	8.535	8.535	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.039	0.004	37.471	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.953	34.842	-8.418	-8.418	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.053	-0.013	31.079	-0.371	-0.371	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.790	-0.891	31.679	-8.687	-8.687	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.003	0.012	33.298	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.021	-0.005	25.295	-0.311	-0.311	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.813	-0.917	26.689	-12.178	-12.178	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.029	0.014	29.283	-0.198	-0.198	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.039	0.030	30.729	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.077	-0.042	23.337	-0.419	-0.419	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.951	-0.994	26.373	-10.463	-10.463	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.062	0.056	27.905	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.009	-0.006	25.548	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.785	0.889	21.842	11.725	11.725	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.002	0.006	20.690	0.213	0.213	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.020	0.006	21.517	-0.314	-0.314	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	-0.003	19.402	-0.656	-0.656	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.846	-0.917	14.198	-19.593	-19.593	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.031	0.029	16.875	-0.416	-0.416	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.887	0.937	9.940	25.082	25.082	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.092	0.056	14.360	1.109	1.109	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.856	0.925	9.881	22.834	22.834	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.990	0.998	15.025	18.326	18.326	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.041	0.013	16.864	-0.892	-0.892	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.035	0.027	19.464	0.402	0.402	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.000	-0.007	20.403	-0.586	-0.586	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.030	-0.002	22.481	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.030	-0.023	20.797	-0.720	-0.720	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.055	0.038	20.738	0.336	0.336	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.024	-0.016	17.689	-1.434	-1.434	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.052	0.022	17.082	0.517	0.517	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.015	-0.002	17.889	-1.032	-1.032	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.040	-0.007	13.842	-0.552	-0.552	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.815	-0.912	17.190	-14.877	-14.877	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.063	-0.020	13.963	-1.455	-1.455	0.000	0.000	0.000	0.000
91	A	91	ARG	1	1.000	0.982	11.638	23.321	23.321	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.083	0.033	15.595	-0.429	-0.429	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.016	0.006	13.460	0.289	0.289	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.820	0.889	11.622	22.582	22.582	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.934	0.970	14.641	15.350	15.350	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.066	0.021	17.912	1.044	1.044	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.011	0.007	14.445	0.391	0.391	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.080	-0.019	15.996	-0.947	-0.947	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.118	0.061	18.566	0.273	0.273	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.051	-0.019	19.794	0.176	0.176	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.847	0.932	15.299	18.109	18.109	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.061	0.010	19.729	0.239	0.239	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.063	0.042	22.861	0.395	0.395	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.017	0.004	21.932	0.459	0.459	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.951	-0.986	22.332	-13.296	-13.296	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.008	-0.004	24.157	0.366	0.366	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.019	0.016	27.228	0.377	0.377	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.851	0.916	21.810	13.360	13.360	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.860	0.938	25.112	11.756	11.756	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.899	0.938	30.157	8.790	8.790	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.009	0.013	33.744	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.836	-0.912	36.254	-7.915	-7.915	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.944	0.971	37.874	7.634	7.634	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.022	0.003	36.182	-0.333	-0.333	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.023	0.006	29.235	0.085	0.085	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.025	32.325	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.023	0.012	33.900	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.883	0.950	31.894	9.337	9.337	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.011	-0.007	28.438	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.015	0.010	31.738	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.065	-0.012	34.680	0.365	0.365	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.710	-0.879	30.576	-9.683	-9.683	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.047	-0.019	28.387	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.046	0.017	31.424	0.082	0.082	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.918	-0.940	33.731	-8.502	-8.502	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.040	-0.025	30.116	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.020	-0.013	32.031	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.896	-0.929	34.272	-8.038	-8.038	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.079	-0.047	33.541	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.882	0.924	34.763	8.427	8.427	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.057	0.027	33.069	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.062	-0.058	28.187	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.032	-0.013	26.842	-0.412	-0.412	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.030	0.016	26.840	-0.478	-0.478	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.902	0.953	28.507	10.200	10.200	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.924	0.971	22.154	12.721	12.721	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.822	0.899	24.262	10.513	10.513	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.827	-0.898	25.306	-10.329	-10.329	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.842	-0.917	26.061	-10.906	-10.906	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.062	-0.038	20.564	-0.235	-0.235	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.074	-0.032	23.551	-0.189	-0.189	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.928	0.951	25.686	10.274	10.274	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.028	-0.006	22.504	0.205	0.205	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.047	-0.014	22.954	-0.385	-0.385	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.792	-0.919	24.013	-11.758	-11.758	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.002	0.011	26.951	0.206	0.206	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.052	-0.037	23.311	0.056	0.056	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.870	0.943	23.172	12.541	12.541	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.012	0.010	26.335	0.380	0.380	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.089	-0.037	23.017	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	ALA	-1	-0.934	-0.955	22.433	-13.772	-13.772	0.000	0.000	0.000	0.000

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