FMO DATABASE

FMODB ID: Z6VVN

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	OptAll
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	-820034.134062
FMO2-HF: Nuclear repulsion	779183.479826
FMO2-HF: Total energy	-40850.654236
FMO2-MP2: Total energy	-40972.443638

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.
-7.485	-3.801	3.295	-1.137	-5.84	-0.012

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 : 0.019 / q_NPA : 0.002

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	0.031	0.024	3.866	-1.595	-0.231	0.004	-0.640	-0.728	0.001
4	A	77	ARG	1	0.843	0.915	2.713	0.527	1.595	0.372	-0.358	-1.081	-0.002
5	A	78	PRO	0	0.027	0.016	7.210	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	79	MET	0	0.024	0.016	9.842	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.037	-0.017	11.608	0.093	0.093	0.000	0.000	0.000	0.000
8	A	81	TYR	0	0.011	-0.014	14.061	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.966	0.982	13.149	0.193	0.193	0.000	0.000	0.000	0.000
10	A	83	ALA	0	0.005	0.015	10.079	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	84	ALA	0	0.068	0.028	11.731	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	85	VAL	0	0.016	0.001	14.026	0.002	0.002	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.949	-0.974	11.998	-0.362	-0.362	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.022	-0.009	9.389	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	88	SER	0	0.014	0.004	12.094	0.015	0.015	0.000	0.000	0.000	0.000
16	A	89	HIS	0	-0.018	-0.016	15.790	0.028	0.028	0.000	0.000	0.000	0.000
17	A	90	PHE	0	-0.030	-0.014	11.206	0.011	0.011	0.000	0.000	0.000	0.000
18	A	91	LEU	0	0.011	-0.013	12.650	0.019	0.019	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.856	0.970	15.553	0.290	0.290	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.925	-0.989	17.989	-0.256	-0.256	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.866	0.948	14.755	0.362	0.362	0.000	0.000	0.000	0.000
22	A	95	GLY	0	0.029	0.015	16.539	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	96	GLY	0	-0.005	0.010	18.183	0.026	0.026	0.000	0.000	0.000	0.000
24	A	97	LEU	0	-0.001	-0.004	16.678	0.006	0.006	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.808	-0.894	20.180	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	99	GLY	0	0.029	0.002	23.229	0.014	0.014	0.000	0.000	0.000	0.000
27	A	100	LEU	0	-0.081	-0.021	20.425	0.012	0.012	0.000	0.000	0.000	0.000
28	A	101	ILE	0	0.008	-0.004	24.300	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	102	HIS	0	-0.025	-0.017	21.777	0.001	0.001	0.000	0.000	0.000	0.000
30	A	103	SER	0	-0.015	-0.018	23.265	0.024	0.024	0.000	0.000	0.000	0.000
31	A	104	GLN	0	0.043	0.022	19.655	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	105	ARG	1	0.849	0.911	19.547	0.248	0.248	0.000	0.000	0.000	0.000
33	A	106	ARG	1	0.936	0.948	19.246	0.219	0.219	0.000	0.000	0.000	0.000
34	A	107	GLN	0	0.011	0.018	16.894	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.774	-0.860	15.831	-0.398	-0.398	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.016	-0.013	14.400	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	110	LEU	0	0.014	0.021	12.948	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.744	-0.882	11.668	-0.783	-0.783	0.000	0.000	0.000	0.000
39	A	112	LEU	0	-0.022	-0.022	10.036	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	113	TRP	0	0.000	0.012	8.580	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	114	ILE	0	0.011	0.009	7.282	-0.430	-0.430	0.000	0.000	0.000	0.000
42	A	115	TYR	0	-0.025	-0.006	5.789	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	116	HIS	0	-0.029	-0.021	4.246	-1.104	-0.921	0.000	-0.030	-0.153	0.000
44	A	117	THR	0	-0.054	-0.029	2.938	-3.881	-2.440	0.198	-0.720	-0.918	-0.008
45	A	118	GLN	0	-0.026	-0.023	2.643	-1.462	-0.466	0.493	-0.340	-1.149	-0.003
46	A	119	GLY	0	0.025	0.030	2.431	0.245	0.353	2.046	-0.616	-1.538	0.000
47	A	120	TYR	0	-0.029	-0.022	2.877	2.111	0.635	0.182	1.567	-0.273	0.000
48	A	121	PHE	0	0.025	0.015	6.731	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	122	PRO	0	-0.021	-0.002	9.051	0.054	0.054	0.000	0.000	0.000	0.000
50	A	123	ASP	-1	-0.890	-0.954	11.482	-0.412	-0.412	0.000	0.000	0.000	0.000
51	A	124	TRP	0	0.024	0.008	11.671	0.086	0.086	0.000	0.000	0.000	0.000
52	A	125	GLN	0	-0.026	0.018	14.577	0.109	0.109	0.000	0.000	0.000	0.000
53	A	126	ASN	0	0.003	-0.003	16.413	0.035	0.035	0.000	0.000	0.000	0.000
54	A	127	TYR	0	-0.022	-0.042	18.673	0.008	0.008	0.000	0.000	0.000	0.000
55	A	128	THR	0	0.014	0.014	23.183	0.003	0.003	0.000	0.000	0.000	0.000
56	A	129	PRO	0	-0.011	0.003	26.764	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	130	GLY	0	-0.002	0.009	29.442	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	131	PRO	0	-0.019	-0.029	32.099	0.005	0.005	0.000	0.000	0.000	0.000
59	A	132	GLY	0	0.001	0.010	33.717	0.000	0.000	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.034	-0.019	28.746	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	134	ARG	1	0.766	0.862	26.316	0.168	0.168	0.000	0.000	0.000	0.000
62	A	135	TYR	0	0.036	0.000	25.443	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	136	PRO	0	0.019	0.018	20.345	0.002	0.002	0.000	0.000	0.000	0.000
64	A	137	LEU	0	0.002	0.000	20.995	0.014	0.014	0.000	0.000	0.000	0.000
65	A	138	THR	0	-0.024	-0.015	15.509	0.024	0.024	0.000	0.000	0.000	0.000
66	A	139	PHE	0	0.015	0.006	18.966	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.031	0.002	18.279	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	141	TRP	0	-0.001	0.005	14.529	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	142	CYS	0	-0.081	-0.041	17.754	0.037	0.037	0.000	0.000	0.000	0.000
70	A	143	TYR	0	0.019	-0.001	17.535	0.018	0.018	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.868	0.927	21.204	0.173	0.173	0.000	0.000	0.000	0.000
72	A	145	LEU	0	-0.011	0.017	22.139	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	146	VAL	0	0.020	0.001	25.800	0.014	0.014	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.017	0.021	29.360	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	179	GLU	-1	-0.779	-0.876	32.521	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	180	VAL	0	0.004	0.008	30.758	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	181	LEU	0	0.003	0.000	27.580	0.003	0.003	0.000	0.000	0.000	0.000
78	A	182	GLU	-1	-0.834	-0.889	26.487	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	183	TRP	0	0.010	0.006	19.106	0.006	0.006	0.000	0.000	0.000	0.000
80	A	184	ARG	1	0.748	0.854	23.485	0.188	0.188	0.000	0.000	0.000	0.000
81	A	185	PHE	0	0.032	-0.005	19.735	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	186	ASP	-1	-0.842	-0.919	23.195	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	187	SER	0	0.023	0.009	23.354	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	188	ARG	1	0.956	0.980	24.419	0.129	0.129	0.000	0.000	0.000	0.000
85	A	189	LEU	0	0.033	0.019	22.998	0.008	0.008	0.000	0.000	0.000	0.000
86	A	190	ALA	0	0.013	0.011	21.732	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	191	PHE	0	-0.059	-0.027	22.678	0.004	0.004	0.000	0.000	0.000	0.000
88	A	192	HIS	0	-0.061	-0.038	25.998	0.004	0.004	0.000	0.000	0.000	0.000
89	A	193	HIS	0	0.008	0.019	23.033	0.004	0.004	0.000	0.000	0.000	0.000
90	A	194	VAL	0	0.034	0.006	26.221	0.002	0.002	0.000	0.000	0.000	0.000
91	A	195	ALA	0	0.024	0.012	25.138	0.009	0.009	0.000	0.000	0.000	0.000
92	A	196	ARG	1	0.854	0.917	25.528	0.157	0.157	0.000	0.000	0.000	0.000
93	A	197	GLU	-1	-0.908	-0.936	28.321	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	198	LEU	0	-0.040	-0.022	30.557	0.007	0.007	0.000	0.000	0.000	0.000
95	A	199	HIS	0	0.011	0.006	29.188	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	200	PRO	0	0.029	0.008	29.371	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	201	GLU	-1	-0.901	-0.957	30.081	-0.116	-0.116	0.000	0.000	0.000	0.000
98	A	202	TYR	0	-0.045	-0.019	25.467	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	203	PHE	0	-0.072	-0.021	22.956	-0.011	-0.011	0.000	0.000	0.000	0.000

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