FMO DATABASE

FMODB ID: LRYV9

Calculation Name: 1AOC-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AOC

Chain ID: A

ChEMBL ID:

UniProt ID: P02681

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1763511.262945
FMO2-HF: Nuclear repulsion	1691292.202143
FMO2-HF: Total energy	-72219.060802
FMO2-MP2: Total energy	-72418.871234

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:ALA)

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

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.
66.375	68.063	0.294	-0.753	-1.23	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.889

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	THR	0	0.040	0.020	3.768	8.555	9.562	-0.019	-0.310	-0.679	-0.002
4	A	4	ASN	0	-0.035	-0.019	2.549	-6.646	-5.967	0.314	-0.435	-0.558	-0.003
5	A	5	ALA	0	0.043	0.011	4.675	2.575	2.577	-0.001	-0.008	0.007	0.000
6	A	6	PRO	0	-0.060	-0.035	8.091	0.749	0.749	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.022	0.019	10.248	0.921	0.921	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.117	-0.047	13.166	-0.265	-0.265	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.066	0.029	16.728	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.103	-0.058	19.758	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.817	-0.879	15.456	-17.211	-17.211	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.838	-0.917	17.880	-14.280	-14.280	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.010	-0.018	16.917	0.360	0.360	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.017	0.022	19.640	0.378	0.378	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.068	-0.049	23.342	0.509	0.509	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.098	-0.040	20.967	0.286	0.286	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.046	0.038	23.157	0.525	0.525	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.905	0.933	23.609	10.168	10.168	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.035	0.009	18.272	0.184	0.184	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.022	0.023	19.373	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.039	-0.015	24.009	0.126	0.126	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.003	0.001	26.390	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.063	0.020	27.777	0.213	0.213	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.016	-0.004	30.994	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.861	-0.915	33.005	-9.189	-9.189	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.001	0.001	27.808	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.913	0.953	30.314	9.742	9.742	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.878	-0.940	33.280	-8.119	-8.119	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.839	0.897	33.108	9.230	9.230	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.009	0.003	29.373	0.058	0.058	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.786	-0.909	33.852	-8.102	-8.102	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.866	0.933	36.969	7.407	7.407	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.042	0.023	35.077	0.161	0.161	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.026	-0.020	34.547	0.040	0.040	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.891	-0.947	37.390	-7.125	-7.125	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.002	0.015	39.688	0.174	0.174	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.001	-0.001	36.637	0.115	0.115	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.019	-0.013	40.029	0.120	0.120	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.065	-0.040	42.425	0.103	0.103	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.942	-0.970	40.564	-7.435	-7.435	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.052	0.003	43.358	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.025	0.029	45.254	0.164	0.164	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.027	-0.037	48.096	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.021	-0.003	46.074	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.087	0.059	46.173	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.800	0.873	46.452	6.260	6.260	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.065	0.033	43.224	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.041	0.025	35.140	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.010	-0.009	39.995	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.003	0.036	41.192	0.040	0.040	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.042	0.010	36.977	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.116	-0.057	38.190	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.063	0.023	39.592	0.058	0.058	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.073	0.039	34.124	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.008	-0.016	34.618	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.020	0.017	29.582	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.050	0.014	31.467	-0.236	-0.236	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.857	0.926	33.683	7.804	7.804	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.885	-0.922	27.606	-10.612	-10.612	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.071	-0.009	26.134	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	0.001	29.225	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.908	0.944	31.530	8.704	8.704	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.020	0.024	26.840	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.891	-0.952	30.661	-8.279	-8.279	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.048	-0.022	28.504	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.855	0.926	33.875	7.999	7.999	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.004	0.003	35.838	0.103	0.103	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	0.008	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.908	0.938	33.147	8.272	8.272	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.001	-0.004	30.265	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.813	-0.916	29.630	-9.093	-9.093	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.004	0.020	30.339	-0.318	-0.318	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.005	-0.011	25.193	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.774	0.848	25.071	10.512	10.512	0.000	0.000	0.000	0.000
75	A	75	CYS	0	-0.021	0.005	19.794	0.412	0.412	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.037	0.027	24.808	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.031	-0.031	28.007	0.435	0.435	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.007	0.013	24.096	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.025	0.040	24.125	0.122	0.122	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.050	-0.042	23.223	-0.510	-0.510	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.008	-0.013	26.284	0.280	0.280	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.005	0.006	26.604	0.186	0.186	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.031	0.015	27.266	-0.367	-0.367	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.038	-0.026	22.431	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.948	0.973	27.201	10.522	10.522	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.050	0.022	27.346	0.325	0.325	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.748	-0.833	24.866	-12.082	-12.082	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.026	0.005	20.526	0.478	0.478	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.025	0.004	26.003	0.070	0.070	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.045	0.029	24.626	-0.477	-0.477	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.082	-0.023	24.856	0.441	0.441	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.024	-0.009	25.448	-0.383	-0.383	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.896	0.945	24.672	12.039	12.039	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.779	-0.893	27.005	-10.347	-10.347	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.769	-0.873	26.426	-9.224	-9.224	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.033	-0.009	23.230	0.047	0.047	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.021	-0.006	25.149	0.256	0.256	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.039	-0.007	18.100	0.143	0.143	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.034	0.014	18.916	0.090	0.090	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.004	-0.005	13.568	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.001	-0.016	15.482	-0.390	-0.390	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.059	-0.040	13.553	-1.303	-1.303	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.019	-0.009	11.984	-1.518	-1.518	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.002	0.010	10.598	-1.321	-1.321	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.789	-0.858	11.551	-16.564	-16.564	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.003	0.005	14.900	0.537	0.537	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.771	0.855	17.552	15.207	15.207	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.040	0.026	20.830	-0.093	-0.093	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.040	-0.022	21.425	0.151	0.151	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.033	-0.015	25.410	0.237	0.237	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.029	-0.017	27.401	0.402	0.402	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.006	0.002	31.173	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.007	-0.026	33.986	0.204	0.204	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.899	0.962	36.886	7.376	7.376	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.015	0.011	38.138	0.198	0.198	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.007	0.007	39.153	0.090	0.090	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.046	-0.017	31.247	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.859	0.903	32.704	8.592	8.592	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.002	-0.002	27.907	0.041	0.041	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.014	0.000	24.040	0.071	0.071	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.040	0.040	25.317	-0.448	-0.448	0.000	0.000	0.000	0.000
122	A	124	GLN	0	0.004	0.016	20.878	-0.974	-0.974	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.007	0.009	23.066	0.392	0.392	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.905	0.925	17.760	15.156	15.156	0.000	0.000	0.000	0.000
125	A	127	CYS	0	-0.129	-0.028	19.833	-0.396	-0.396	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.892	0.943	21.843	10.035	10.035	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.010	-0.002	23.756	0.283	0.283	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.017	0.027	19.331	-0.287	-0.287	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.042	-0.046	16.702	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.010	0.007	18.793	-0.353	-0.353	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.047	0.018	22.150	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.066	-0.043	21.298	-0.340	-0.340	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.018	0.017	25.635	0.380	0.380	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.008	-0.010	27.419	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.007	0.003	25.465	0.097	0.097	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.010	0.014	22.959	-0.450	-0.450	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.933	0.954	14.679	18.824	18.824	0.000	0.000	0.000	0.000
138	A	141	THR	0	0.049	0.015	15.416	-1.157	-1.157	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.017	-0.024	15.582	0.601	0.601	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.032	0.021	15.881	-1.228	-1.228	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.931	0.933	13.493	19.698	19.698	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.024	0.021	18.015	-0.098	-0.098	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.017	-0.015	17.048	-0.692	-0.692	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.007	0.013	19.637	0.613	0.613	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.839	0.905	21.477	11.789	11.789	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.011	-0.002	23.130	0.333	0.333	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.041	0.019	25.248	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.031	-0.024	22.825	-0.181	-0.181	0.000	0.000	0.000	0.000
149	A	152	TYR	0	0.023	-0.005	26.236	0.304	0.304	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.026	-0.007	26.635	-0.351	-0.351	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.018	-0.019	26.789	0.340	0.340	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.917	-0.929	28.338	-9.996	-9.996	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.915	0.945	29.740	9.780	9.780	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.811	-0.886	31.621	-8.702	-8.702	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.004	0.021	31.147	0.230	0.230	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.012	-0.021	29.819	-0.356	-0.356	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.011	0.003	24.224	0.170	0.170	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.792	-0.883	20.736	-14.127	-14.127	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.009	-0.007	18.632	0.553	0.553	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.056	0.030	17.391	-0.876	-0.876	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.901	0.949	10.769	22.014	22.014	0.000	0.000	0.000	0.000
162	A	166	THR	0	0.015	0.021	17.109	0.323	0.323	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.058	0.009	21.593	0.741	0.741	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.007	0.006	20.092	0.469	0.469	0.000	0.000	0.000	0.000
165	A	173	ARG	1	0.888	0.945	18.529	14.603	14.603	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.005	0.002	21.149	0.267	0.267	0.000	0.000	0.000	0.000
167	A	175	PHE	-1	-0.854	-0.915	16.664	-18.118	-18.118	0.000	0.000	0.000	0.000

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