FMO DATABASE

FMODB ID: 6NYYZ

Calculation Name: 1AVV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVV

Chain ID: A

ChEMBL ID:

UniProt ID: P03406

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-820150.632621
FMO2-HF: Nuclear repulsion	779300.567251
FMO2-HF: Total energy	-40850.06537
FMO2-MP2: Total energy	-40971.979512

3D Structure

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:74:VAL)

Summations of interaction energy for fragment #1(A:74:VAL)

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.
-9.54	-7.053	8.1	-2.789	-7.797	-0.022

Interaction energy analysis for fragmet #1(A:74:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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	76	LEU	0	0.052	0.034	3.874	-1.640	-0.418	-0.003	-0.523	-0.696	0.002
4	A	77	ARG	1	0.861	0.945	2.488	0.526	1.167	2.315	-0.796	-2.160	-0.002
5	A	78	PRO	0	0.007	-0.001	6.844	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	79	MET	0	0.009	0.010	9.921	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.014	-0.004	11.570	0.090	0.090	0.000	0.000	0.000	0.000
8	A	81	TYR	0	0.022	-0.012	14.030	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.958	0.976	12.909	0.190	0.190	0.000	0.000	0.000	0.000
10	A	83	ALA	0	0.027	0.022	10.022	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	84	ALA	0	0.042	0.010	11.618	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	85	VAL	0	0.019	0.008	13.993	0.010	0.010	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.919	-0.948	11.663	-0.422	-0.422	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.026	-0.015	9.218	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	88	SER	0	0.029	0.008	11.881	0.015	0.015	0.000	0.000	0.000	0.000
16	A	89	HIS	0	-0.046	-0.025	15.325	0.027	0.027	0.000	0.000	0.000	0.000
17	A	90	PHE	0	-0.049	-0.023	11.337	0.010	0.010	0.000	0.000	0.000	0.000
18	A	91	LEU	0	-0.003	-0.006	12.992	0.004	0.004	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.859	0.949	15.781	0.324	0.324	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.952	-0.989	18.087	-0.295	-0.295	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.900	0.953	14.745	0.437	0.437	0.000	0.000	0.000	0.000
22	A	95	GLY	0	0.040	0.019	16.685	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	96	GLY	0	0.000	0.017	18.717	0.023	0.023	0.000	0.000	0.000	0.000
24	A	97	LEU	0	-0.004	-0.001	16.833	0.009	0.009	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.785	-0.897	20.425	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.022	-0.002	23.302	0.015	0.015	0.000	0.000	0.000	0.000
27	A	100	LEU	0	-0.061	-0.022	20.920	0.013	0.013	0.000	0.000	0.000	0.000
28	A	101	ILE	0	0.025	0.002	24.675	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	102	HIS	0	-0.039	-0.022	21.913	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	103	SER	0	-0.046	-0.025	23.267	0.025	0.025	0.000	0.000	0.000	0.000
31	A	104	GLN	0	0.071	0.022	19.936	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	105	ARG	1	0.872	0.929	19.766	0.268	0.268	0.000	0.000	0.000	0.000
33	A	106	ARG	1	0.935	0.959	19.346	0.242	0.242	0.000	0.000	0.000	0.000
34	A	107	GLN	0	0.000	0.005	17.188	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.732	-0.847	16.023	-0.430	-0.430	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.043	-0.017	14.636	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	110	LEU	0	-0.010	0.012	13.184	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.774	-0.909	11.808	-0.813	-0.813	0.000	0.000	0.000	0.000
39	A	112	LEU	0	-0.035	-0.036	10.352	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	113	TRP	0	0.008	0.015	9.023	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	114	ILE	0	-0.004	0.008	7.403	-0.512	-0.512	0.000	0.000	0.000	0.000
42	A	115	TYR	0	0.017	0.005	5.856	-0.666	-0.666	0.000	0.000	0.000	0.000
43	A	116	HIS	0	-0.051	-0.011	4.618	-1.001	-0.907	-0.001	-0.010	-0.083	0.000
44	A	117	THR	0	-0.048	-0.034	3.142	-3.243	-2.267	0.077	-0.417	-0.636	-0.004
45	A	118	GLN	0	-0.027	-0.025	2.757	-3.679	-2.190	1.266	-0.957	-1.797	-0.011
46	A	119	GLY	0	0.047	0.028	2.250	-0.048	-0.539	4.356	-1.639	-2.226	-0.006
47	A	120	TYR	0	-0.060	-0.040	2.926	2.198	0.754	0.090	1.553	-0.199	-0.001
48	A	121	PHE	0	0.021	0.010	6.619	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	122	PRO	0	-0.028	-0.004	9.057	0.065	0.065	0.000	0.000	0.000	0.000
50	A	123	ASP	-1	-0.888	-0.948	11.605	-0.381	-0.381	0.000	0.000	0.000	0.000
51	A	124	TRP	0	0.044	0.018	10.939	0.095	0.095	0.000	0.000	0.000	0.000
52	A	125	GLN	0	-0.048	-0.002	14.641	0.108	0.108	0.000	0.000	0.000	0.000
53	A	126	ASN	0	0.017	0.009	16.588	0.026	0.026	0.000	0.000	0.000	0.000
54	A	127	TYR	0	-0.029	-0.042	18.838	0.006	0.006	0.000	0.000	0.000	0.000
55	A	128	THR	0	0.024	0.017	23.227	0.005	0.005	0.000	0.000	0.000	0.000
56	A	129	PRO	0	-0.026	0.003	26.700	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	130	GLY	0	-0.018	0.002	29.139	0.002	0.002	0.000	0.000	0.000	0.000
58	A	131	PRO	0	0.005	-0.016	31.759	0.006	0.006	0.000	0.000	0.000	0.000
59	A	132	GLY	0	0.007	0.006	33.689	0.000	0.000	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.027	-0.012	28.756	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	134	ARG	1	0.769	0.857	26.021	0.178	0.178	0.000	0.000	0.000	0.000
62	A	135	TYR	0	0.041	0.001	25.531	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	136	PRO	0	0.015	0.011	20.331	0.003	0.003	0.000	0.000	0.000	0.000
64	A	137	LEU	0	0.017	-0.002	20.962	0.017	0.017	0.000	0.000	0.000	0.000
65	A	138	THR	0	-0.031	-0.007	15.538	0.021	0.021	0.000	0.000	0.000	0.000
66	A	139	PHE	0	0.002	0.004	19.001	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.040	-0.001	17.893	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	141	TRP	0	0.002	0.008	14.394	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	142	CYS	0	-0.099	-0.046	17.738	0.045	0.045	0.000	0.000	0.000	0.000
70	A	143	TYR	0	0.034	0.001	17.441	0.008	0.008	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.871	0.936	21.433	0.185	0.185	0.000	0.000	0.000	0.000
72	A	145	LEU	0	-0.018	0.003	22.234	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	146	VAL	0	-0.012	-0.009	25.971	0.017	0.017	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.035	0.025	29.491	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	179	GLU	-1	-0.802	-0.889	32.462	-0.143	-0.143	0.000	0.000	0.000	0.000
76	A	180	VAL	0	-0.011	-0.005	30.827	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	181	LEU	0	0.009	0.009	27.478	0.004	0.004	0.000	0.000	0.000	0.000
78	A	182	GLU	-1	-0.809	-0.875	26.472	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	183	TRP	0	-0.001	0.004	19.222	0.006	0.006	0.000	0.000	0.000	0.000
80	A	184	ARG	1	0.753	0.862	23.451	0.202	0.202	0.000	0.000	0.000	0.000
81	A	185	PHE	0	0.040	0.012	19.673	0.002	0.002	0.000	0.000	0.000	0.000
82	A	186	ASP	-1	-0.819	-0.914	23.314	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	187	SER	0	0.025	0.010	23.571	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	188	ARG	1	0.937	0.980	24.596	0.138	0.138	0.000	0.000	0.000	0.000
85	A	189	LEU	0	0.046	0.011	23.239	0.011	0.011	0.000	0.000	0.000	0.000
86	A	190	ALA	0	0.022	0.021	21.558	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	191	PHE	0	-0.071	-0.037	22.543	0.006	0.006	0.000	0.000	0.000	0.000
88	A	192	HIS	0	-0.057	-0.040	25.707	0.004	0.004	0.000	0.000	0.000	0.000
89	A	193	HIS	0	0.009	0.034	23.036	0.001	0.001	0.000	0.000	0.000	0.000
90	A	194	VAL	0	0.024	-0.003	26.286	0.007	0.007	0.000	0.000	0.000	0.000
91	A	195	ALA	0	0.043	0.016	25.109	0.010	0.010	0.000	0.000	0.000	0.000
92	A	196	ARG	1	0.858	0.926	25.274	0.156	0.156	0.000	0.000	0.000	0.000
93	A	197	GLU	-1	-0.911	-0.938	28.093	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	198	LEU	0	-0.056	-0.030	30.647	0.007	0.007	0.000	0.000	0.000	0.000
95	A	199	HIS	0	0.027	0.018	29.066	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	200	PRO	0	0.014	-0.001	29.334	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	201	GLU	-1	-0.901	-0.958	30.278	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	202	TYR	0	-0.041	-0.026	25.586	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	203	PHE	0	-0.066	-0.004	22.675	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:VAL)