FMO DATABASE

FMODB ID: 2JNNR

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	OptH
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	-820684.364565
FMO2-HF: Nuclear repulsion	779835.164935
FMO2-HF: Total energy	-40849.19963
FMO2-MP2: Total energy	-40971.184929

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.
-7.936	-8.783	12.861	-3.467	-8.548	-0.026

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 : 0.018 / q_NPA : 0.001

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	0.060	0.038	3.874	-1.677	-0.430	-0.001	-0.555	-0.691	0.002
4	A	77	ARG	1	0.880	0.962	2.251	2.430	0.272	6.582	-1.627	-2.797	-0.005
5	A	78	PRO	0	-0.004	-0.004	6.828	-0.089	-0.089	0.000	0.000	0.000	0.000
6	A	79	MET	0	0.023	0.011	9.975	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.018	0.001	11.604	0.110	0.110	0.000	0.000	0.000	0.000
8	A	81	TYR	0	0.022	-0.027	14.009	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.968	0.976	12.867	0.216	0.216	0.000	0.000	0.000	0.000
10	A	83	ALA	0	0.018	0.016	10.034	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	84	ALA	0	0.048	0.016	11.646	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	85	VAL	0	0.009	0.008	13.975	0.014	0.014	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.917	-0.947	11.738	-0.444	-0.444	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.035	-0.022	9.223	0.000	0.000	0.000	0.000	0.000	0.000
15	A	88	SER	0	0.021	0.021	11.916	0.028	0.028	0.000	0.000	0.000	0.000
16	A	89	HIS	0	-0.008	-0.019	15.372	0.029	0.029	0.000	0.000	0.000	0.000
17	A	90	PHE	0	-0.053	-0.023	11.327	0.029	0.029	0.000	0.000	0.000	0.000
18	A	91	LEU	0	-0.021	-0.008	12.847	0.011	0.011	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.911	0.976	15.806	0.313	0.313	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-1.010	-1.021	18.268	-0.280	-0.280	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.907	0.956	15.037	0.427	0.427	0.000	0.000	0.000	0.000
22	A	95	GLY	0	0.037	0.017	16.739	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	96	GLY	0	-0.003	0.015	18.744	0.022	0.022	0.000	0.000	0.000	0.000
24	A	97	LEU	0	-0.008	-0.001	16.915	0.008	0.008	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.856	-0.950	20.381	-0.243	-0.243	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.038	-0.011	23.276	0.018	0.018	0.000	0.000	0.000	0.000
27	A	100	LEU	0	-0.049	-0.014	20.743	0.012	0.012	0.000	0.000	0.000	0.000
28	A	101	ILE	0	0.038	0.011	24.578	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	102	HIS	0	-0.028	-0.033	21.773	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	103	SER	0	-0.077	-0.034	22.892	0.026	0.026	0.000	0.000	0.000	0.000
31	A	104	GLN	0	0.092	0.038	20.107	0.002	0.002	0.000	0.000	0.000	0.000
32	A	105	ARG	1	0.961	0.987	19.865	0.284	0.284	0.000	0.000	0.000	0.000
33	A	106	ARG	1	0.961	0.966	19.304	0.269	0.269	0.000	0.000	0.000	0.000
34	A	107	GLN	0	-0.002	0.021	17.439	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.786	-0.894	15.973	-0.530	-0.530	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.071	-0.034	14.580	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	110	LEU	0	-0.026	0.008	13.159	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.835	-0.955	11.788	-0.925	-0.925	0.000	0.000	0.000	0.000
39	A	112	LEU	0	-0.025	-0.034	10.276	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	113	TRP	0	-0.001	0.013	8.957	-0.333	-0.333	0.000	0.000	0.000	0.000
41	A	114	ILE	0	-0.010	0.006	7.395	-0.525	-0.525	0.000	0.000	0.000	0.000
42	A	115	TYR	0	0.017	0.006	5.687	-0.738	-0.738	0.000	0.000	0.000	0.000
43	A	116	HIS	0	-0.038	-0.007	4.479	-1.315	-1.195	-0.001	-0.014	-0.105	0.000
44	A	117	THR	0	-0.061	-0.037	3.093	-3.347	-2.336	0.095	-0.433	-0.673	-0.004
45	A	118	GLN	0	-0.015	-0.024	2.732	-3.517	-2.018	1.091	-0.872	-1.719	-0.011
46	A	119	GLY	0	0.030	0.012	2.221	-0.219	-0.887	4.989	-1.982	-2.339	-0.007
47	A	120	TYR	0	-0.067	-0.045	2.868	2.666	0.768	0.106	2.016	-0.224	-0.001
48	A	121	PHE	0	0.000	-0.001	6.571	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	122	PRO	0	-0.023	0.002	8.920	0.084	0.084	0.000	0.000	0.000	0.000
50	A	123	ASP	-1	-0.881	-0.947	11.490	-0.530	-0.530	0.000	0.000	0.000	0.000
51	A	124	TRP	0	0.048	0.019	10.661	0.127	0.127	0.000	0.000	0.000	0.000
52	A	125	GLN	0	-0.030	-0.002	14.521	0.126	0.126	0.000	0.000	0.000	0.000
53	A	126	ASN	0	0.043	0.015	16.561	0.019	0.019	0.000	0.000	0.000	0.000
54	A	127	TYR	0	-0.037	-0.017	19.066	0.007	0.007	0.000	0.000	0.000	0.000
55	A	128	THR	0	0.014	0.008	23.208	0.004	0.004	0.000	0.000	0.000	0.000
56	A	129	PRO	0	-0.009	0.009	26.677	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	130	GLY	0	-0.048	-0.038	29.094	0.003	0.003	0.000	0.000	0.000	0.000
58	A	131	PRO	0	0.033	-0.001	31.728	0.004	0.004	0.000	0.000	0.000	0.000
59	A	132	GLY	0	0.007	0.007	33.670	0.000	0.000	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.032	-0.027	28.359	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	134	ARG	1	0.895	0.992	25.733	0.207	0.207	0.000	0.000	0.000	0.000
62	A	135	TYR	0	0.027	-0.001	25.454	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	136	PRO	0	0.022	0.014	20.316	0.002	0.002	0.000	0.000	0.000	0.000
64	A	137	LEU	0	0.013	-0.008	20.858	0.020	0.020	0.000	0.000	0.000	0.000
65	A	138	THR	0	-0.012	0.009	15.630	0.019	0.019	0.000	0.000	0.000	0.000
66	A	139	PHE	0	-0.014	-0.005	19.028	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.021	-0.005	17.884	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	141	TRP	0	0.010	-0.001	14.196	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	142	CYS	0	-0.094	-0.057	17.689	0.049	0.049	0.000	0.000	0.000	0.000
70	A	143	TYR	0	0.025	-0.002	17.467	0.011	0.011	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.919	0.980	21.374	0.201	0.201	0.000	0.000	0.000	0.000
72	A	145	LEU	0	-0.012	0.000	22.240	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	146	VAL	0	-0.019	-0.010	25.861	0.017	0.017	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.045	0.030	29.393	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	179	GLU	-1	-0.943	-0.991	32.205	-0.161	-0.161	0.000	0.000	0.000	0.000
76	A	180	VAL	0	-0.003	-0.004	30.506	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	181	LEU	0	0.003	0.008	27.297	0.005	0.005	0.000	0.000	0.000	0.000
78	A	182	GLU	-1	-0.888	-0.939	26.314	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	183	TRP	0	0.004	0.014	18.661	0.010	0.010	0.000	0.000	0.000	0.000
80	A	184	ARG	1	0.876	0.952	23.367	0.221	0.221	0.000	0.000	0.000	0.000
81	A	185	PHE	0	0.075	0.034	19.622	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	186	ASP	-1	-0.865	-0.958	23.304	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	187	SER	0	0.048	0.016	23.590	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	188	ARG	1	0.929	0.985	24.618	0.149	0.149	0.000	0.000	0.000	0.000
85	A	189	LEU	0	0.039	0.013	23.042	0.010	0.010	0.000	0.000	0.000	0.000
86	A	190	ALA	0	0.023	0.024	21.298	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	191	PHE	0	-0.064	-0.016	22.554	0.007	0.007	0.000	0.000	0.000	0.000
88	A	192	HIS	0	-0.038	-0.034	25.720	0.005	0.005	0.000	0.000	0.000	0.000
89	A	193	HIS	0	-0.036	-0.004	22.681	0.003	0.003	0.000	0.000	0.000	0.000
90	A	194	VAL	0	0.036	-0.001	26.238	0.007	0.007	0.000	0.000	0.000	0.000
91	A	195	ALA	0	0.047	0.017	25.152	0.011	0.011	0.000	0.000	0.000	0.000
92	A	196	ARG	1	0.905	0.971	25.684	0.188	0.188	0.000	0.000	0.000	0.000
93	A	197	GLU	-1	-0.932	-0.948	28.114	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	198	LEU	0	-0.051	-0.031	30.441	0.008	0.008	0.000	0.000	0.000	0.000
95	A	199	HIS	0	0.039	0.024	29.005	0.002	0.002	0.000	0.000	0.000	0.000
96	A	200	PRO	0	0.007	-0.009	29.319	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	201	GLU	-1	-0.925	-0.963	30.254	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	202	TYR	0	-0.041	-0.027	25.727	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	203	PHE	0	-0.064	-0.004	22.644	-0.010	-0.010	0.000	0.000	0.000	0.000

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