FMO DATABASE

FMODB ID: V51Q1

Calculation Name: 3A01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A01

Chain ID: A

ChEMBL ID:

UniProt ID: Q06453

Base Structure: X-ray

Registration Date: 2023-09-20

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-501036.736681
FMO2-HF: Nuclear repulsion	468705.863611
FMO2-HF: Total energy	-32330.87307
FMO2-MP2: Total energy	-32427.249197

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:170:ALA)

Summations of interaction energy for fragment #1(A:170: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.
-6.796	-4.392	0.045	-1.131	-1.317	0.004

Interaction energy analysis for fragmet #1(A:170:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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

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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	172	ARG	1	0.916	0.948	3.169	-5.637	-3.282	0.046	-1.128	-1.273	0.004
4	A	173	ILE	0	0.072	0.057	5.184	-0.525	-0.476	-0.001	-0.003	-0.044	0.000
5	A	174	GLY	0	0.014	0.008	8.568	0.118	0.118	0.000	0.000	0.000	0.000
6	A	175	HIS	0	0.046	0.020	11.768	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	176	PRO	0	0.067	0.043	15.463	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	177	TYR	0	0.005	-0.028	17.945	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	178	GLN	0	0.025	0.003	20.834	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	179	ASN	0	0.039	0.031	21.270	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	180	ARG	1	0.815	0.927	16.944	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	181	THR	0	0.059	0.031	23.582	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	182	PRO	0	0.017	0.000	26.496	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	183	PRO	0	-0.046	-0.029	25.839	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	184	LYS	1	1.012	1.008	28.357	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	185	ARG	1	0.957	0.980	26.594	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	186	LYS	1	0.993	1.004	31.700	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	187	LYS	1	1.044	0.986	33.444	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	188	PRO	0	-0.051	0.007	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	189	ARG	1	0.987	0.996	29.464	0.013	0.013	0.000	0.000	0.000	0.000
21	A	190	THR	0	0.025	0.014	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	191	SER	0	-0.006	-0.021	31.999	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	192	PHE	0	-0.034	-0.005	27.699	0.002	0.002	0.000	0.000	0.000	0.000
24	A	193	THR	0	0.072	0.027	32.675	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	194	ARG	1	1.030	1.000	33.459	0.036	0.036	0.000	0.000	0.000	0.000
26	A	195	ILE	0	0.071	0.052	33.371	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	196	GLN	0	0.050	0.022	32.105	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	197	VAL	0	-0.037	-0.025	28.243	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	198	ALA	0	0.027	0.005	28.924	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	199	GLU	-1	-0.795	-0.885	30.039	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	200	LEU	0	-0.041	-0.011	26.073	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	201	GLU	-1	-0.791	-0.903	23.713	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	202	LYS	1	0.864	0.932	25.401	0.041	0.041	0.000	0.000	0.000	0.000
34	A	203	ARG	1	0.812	0.888	24.866	0.032	0.032	0.000	0.000	0.000	0.000
35	A	204	PHE	0	0.013	0.001	17.274	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	205	HIS	0	0.033	0.021	21.310	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	206	LYS	1	0.954	0.975	22.500	0.057	0.057	0.000	0.000	0.000	0.000
38	A	207	GLN	0	0.010	0.019	21.163	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	208	LYS	1	0.874	0.950	16.480	0.162	0.162	0.000	0.000	0.000	0.000
40	A	209	TYR	0	0.019	-0.008	11.689	0.012	0.012	0.000	0.000	0.000	0.000
41	A	210	LEU	0	-0.016	0.009	18.637	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	211	ALA	0	0.039	0.012	21.551	0.013	0.013	0.000	0.000	0.000	0.000
43	A	212	SER	0	0.008	-0.017	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	213	ALA	0	0.070	0.041	25.501	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	214	GLU	-1	-0.744	-0.859	24.176	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	215	ARG	1	0.819	0.900	22.460	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	216	ALA	0	0.033	0.010	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	217	ALA	0	-0.057	-0.025	30.238	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	218	LEU	0	0.008	0.008	26.617	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	219	ALA	0	0.005	-0.006	29.706	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	220	ARG	1	0.960	0.980	31.358	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	221	GLY	0	0.020	0.015	33.878	0.000	0.000	0.000	0.000	0.000	0.000
53	A	222	LEU	0	-0.023	-0.008	30.490	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	223	LYS	1	0.949	0.978	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	224	MET	0	-0.045	0.008	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	225	THR	0	0.015	-0.025	31.076	0.003	0.003	0.000	0.000	0.000	0.000
57	A	226	ASP	-1	-0.782	-0.887	27.303	0.027	0.027	0.000	0.000	0.000	0.000
58	A	227	ALA	0	0.028	0.007	26.375	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	228	GLN	0	0.055	0.057	25.749	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	229	VAL	0	0.085	0.057	25.131	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	230	LYS	1	0.974	0.987	20.951	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	231	THR	0	-0.059	-0.043	21.319	0.003	0.003	0.000	0.000	0.000	0.000
63	A	232	TRP	0	0.008	0.012	21.442	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	233	PHE	0	0.012	0.000	20.024	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	234	GLN	0	-0.001	0.007	13.708	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	235	ASN	0	-0.003	-0.016	16.961	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	236	ARG	1	0.847	0.925	18.598	0.116	0.116	0.000	0.000	0.000	0.000
68	A	237	ARG	1	0.884	0.919	14.106	0.009	0.009	0.000	0.000	0.000	0.000
69	A	238	THR	0	-0.025	0.000	13.848	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	239	LYS	1	0.924	0.977	14.719	0.078	0.078	0.000	0.000	0.000	0.000
71	A	240	TRP	0	0.001	-0.011	13.752	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	241	ARG	1	0.937	0.979	9.119	0.218	0.218	0.000	0.000	0.000	0.000
73	A	242	ARG	1	0.807	0.871	12.628	0.177	0.177	0.000	0.000	0.000	0.000
74	A	243	GLN	0	0.014	0.001	14.189	0.024	0.024	0.000	0.000	0.000	0.000
75	A	244	THR	0	-0.019	-0.038	12.637	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	245	ALA	0	0.014	0.018	10.373	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	246	GLU	-1	-0.920	-0.905	12.354	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	247	GLU	-1	-0.951	-0.968	13.810	-0.496	-0.496	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:170:ALA)