FMO DATABASE

FMODB ID: 17L3Z

Calculation Name: 3A7P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7P

Chain ID: A

ChEMBL ID:

UniProt ID: Q03818

Base Structure: X-ray

Registration Date: 2023-09-19

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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-408791.476006
FMO2-HF: Nuclear repulsion	374049.758617
FMO2-HF: Total energy	-34741.717389
FMO2-MP2: Total energy	-34844.655512

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:55:GLY)

Summations of interaction energy for fragment #1(A:55:GLY)

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.
-1.93	0.511	0.964	-1.211	-2.193	-0.003

Interaction energy analysis for fragmet #1(A:55:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	57	ILE	0	0.059	0.032	3.858	-1.687	-0.497	-0.004	-0.531	-0.654	0.001
4	A	58	VAL	0	0.023	0.020	2.272	-1.565	-0.694	0.967	-0.543	-1.295	-0.004
5	A	59	SER	0	0.028	0.013	3.853	0.996	1.376	0.001	-0.137	-0.244	0.000
6	A	60	HIS	0	-0.048	-0.008	5.576	0.632	0.632	0.000	0.000	0.000	0.000
7	A	61	ASP	-1	-0.840	-0.943	7.706	-0.414	-0.414	0.000	0.000	0.000	0.000
8	A	62	ASP	-1	-0.880	-0.943	7.210	-1.165	-1.165	0.000	0.000	0.000	0.000
9	A	63	ALA	0	-0.015	0.007	9.645	0.208	0.208	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.014	0.011	11.729	0.151	0.151	0.000	0.000	0.000	0.000
11	A	65	LEU	0	-0.005	-0.006	11.393	0.104	0.104	0.000	0.000	0.000	0.000
12	A	66	ASN	0	-0.047	-0.041	12.356	0.132	0.132	0.000	0.000	0.000	0.000
13	A	67	THR	0	-0.013	-0.016	15.440	0.070	0.070	0.000	0.000	0.000	0.000
14	A	68	LEU	0	-0.023	-0.004	17.320	0.047	0.047	0.000	0.000	0.000	0.000
15	A	69	ALA	0	-0.008	-0.008	18.200	0.037	0.037	0.000	0.000	0.000	0.000
16	A	70	ILE	0	-0.001	-0.003	18.561	0.031	0.031	0.000	0.000	0.000	0.000
17	A	71	LEU	0	0.054	0.025	21.303	0.027	0.027	0.000	0.000	0.000	0.000
18	A	72	GLN	0	-0.013	0.003	22.908	0.024	0.024	0.000	0.000	0.000	0.000
19	A	73	LYS	1	0.893	0.941	23.866	0.196	0.196	0.000	0.000	0.000	0.000
20	A	74	GLU	-1	-0.885	-0.941	24.878	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	75	LEU	0	0.016	0.004	26.447	0.015	0.015	0.000	0.000	0.000	0.000
22	A	76	LYS	1	0.846	0.925	28.669	0.115	0.115	0.000	0.000	0.000	0.000
23	A	77	SER	0	-0.004	0.002	30.266	0.012	0.012	0.000	0.000	0.000	0.000
24	A	78	LYS	1	0.948	0.956	31.309	0.106	0.106	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.772	-0.858	32.876	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	80	GLN	0	-0.026	-0.023	33.854	0.004	0.004	0.000	0.000	0.000	0.000
27	A	81	GLU	-1	-0.825	-0.885	36.050	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	82	ILE	0	0.002	-0.006	36.121	0.006	0.006	0.000	0.000	0.000	0.000
29	A	83	ARG	1	0.827	0.890	35.913	0.082	0.082	0.000	0.000	0.000	0.000
30	A	84	ARG	1	0.875	0.931	36.877	0.080	0.080	0.000	0.000	0.000	0.000
31	A	85	LEU	0	0.018	0.001	40.834	0.003	0.003	0.000	0.000	0.000	0.000
32	A	86	LYS	1	0.948	0.976	41.419	0.060	0.060	0.000	0.000	0.000	0.000
33	A	87	GLU	-1	-0.854	-0.914	45.407	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	88	VAL	0	-0.024	-0.014	46.713	0.003	0.003	0.000	0.000	0.000	0.000
35	A	89	ILE	0	-0.017	-0.016	46.253	0.002	0.002	0.000	0.000	0.000	0.000
36	A	90	ALA	0	0.034	0.024	49.520	0.002	0.002	0.000	0.000	0.000	0.000
37	A	91	LEU	0	-0.008	-0.014	50.601	0.003	0.003	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.955	0.974	52.094	0.041	0.041	0.000	0.000	0.000	0.000
39	A	93	ASN	0	0.033	0.034	53.261	0.001	0.001	0.000	0.000	0.000	0.000
40	A	94	LYS	1	0.964	1.010	55.561	0.037	0.037	0.000	0.000	0.000	0.000
41	A	95	ASN	0	-0.107	-0.070	57.548	0.001	0.001	0.000	0.000	0.000	0.000
42	A	96	THR	0	-0.023	-0.022	57.492	0.001	0.001	0.000	0.000	0.000	0.000
43	A	97	GLU	-1	-0.832	-0.926	57.643	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	98	ARG	1	0.904	0.959	60.500	0.031	0.031	0.000	0.000	0.000	0.000
45	A	99	LEU	0	0.008	0.007	61.656	0.001	0.001	0.000	0.000	0.000	0.000
46	A	100	ASN	0	-0.025	-0.015	62.295	0.000	0.000	0.000	0.000	0.000	0.000
47	A	101	ALA	0	0.036	0.020	65.595	0.001	0.001	0.000	0.000	0.000	0.000
48	A	102	ALA	0	0.006	0.001	67.828	0.001	0.001	0.000	0.000	0.000	0.000
49	A	103	LEU	0	0.016	0.014	67.455	0.001	0.001	0.000	0.000	0.000	0.000
50	A	104	ILE	0	0.010	0.016	67.777	0.001	0.001	0.000	0.000	0.000	0.000
51	A	105	SER	0	-0.019	-0.004	71.446	0.001	0.001	0.000	0.000	0.000	0.000
52	A	106	GLY	0	0.035	0.006	73.286	0.001	0.001	0.000	0.000	0.000	0.000
53	A	107	THR	0	-0.037	-0.039	72.820	0.001	0.001	0.000	0.000	0.000	0.000
54	A	108	ILE	0	-0.013	-0.002	74.696	0.001	0.001	0.000	0.000	0.000	0.000
55	A	109	GLU	-1	-0.772	-0.882	77.612	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	110	ASN	0	-0.022	0.002	78.141	0.001	0.001	0.000	0.000	0.000	0.000
57	A	111	ASN	0	0.023	0.010	79.538	0.001	0.001	0.000	0.000	0.000	0.000
58	A	112	VAL	0	0.004	0.000	81.301	0.001	0.001	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.041	-0.023	81.774	0.001	0.001	0.000	0.000	0.000	0.000
60	A	114	GLN	0	-0.044	-0.026	80.860	0.001	0.001	0.000	0.000	0.000	0.000
61	A	115	GLN	0	-0.052	-0.027	85.424	0.000	0.000	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.872	0.923	84.975	0.015	0.015	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.015	-0.009	87.724	0.000	0.000	0.000	0.000	0.000	0.000
64	A	118	SER	0	-0.010	-0.007	89.406	0.000	0.000	0.000	0.000	0.000	0.000
65	A	119	ASP	-1	-0.865	-0.928	91.229	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.032	0.023	93.296	0.000	0.000	0.000	0.000	0.000	0.000
67	A	121	LYS	1	0.945	0.972	89.764	0.013	0.013	0.000	0.000	0.000	0.000
68	A	122	LYS	1	0.953	1.002	95.469	0.010	0.010	0.000	0.000	0.000	0.000
69	A	123	GLU	-1	-0.941	-0.968	97.428	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	124	HIS	0	0.030	0.006	98.502	0.000	0.000	0.000	0.000	0.000	0.000
71	A	125	SER	0	-0.016	-0.023	98.490	0.000	0.000	0.000	0.000	0.000	0.000
72	A	126	GLN	0	-0.038	-0.029	101.142	0.000	0.000	0.000	0.000	0.000	0.000
73	A	127	LEU	0	-0.009	0.007	103.239	0.000	0.000	0.000	0.000	0.000	0.000
74	A	128	VAL	0	0.026	0.010	102.916	0.000	0.000	0.000	0.000	0.000	0.000
75	A	129	ALA	0	0.010	0.004	105.260	0.000	0.000	0.000	0.000	0.000	0.000
76	A	130	ARG	1	0.906	0.953	107.110	0.009	0.009	0.000	0.000	0.000	0.000
77	A	131	TRP	0	0.040	0.014	108.674	0.000	0.000	0.000	0.000	0.000	0.000
78	A	132	LEU	0	0.042	0.031	107.985	0.000	0.000	0.000	0.000	0.000	0.000
79	A	133	LYS	1	0.950	0.970	109.441	0.008	0.008	0.000	0.000	0.000	0.000
80	A	134	LYS	1	0.729	0.860	113.157	0.008	0.008	0.000	0.000	0.000	0.000
81	A	135	THR	0	0.017	-0.010	113.240	0.000	0.000	0.000	0.000	0.000	0.000
82	A	136	GLU	-1	-0.905	-0.956	113.923	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	137	LYS	1	0.932	0.969	117.035	0.007	0.007	0.000	0.000	0.000	0.000
84	A	138	GLU	-1	-0.821	-0.891	117.526	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	139	THR	0	0.004	-0.004	118.980	0.000	0.000	0.000	0.000	0.000	0.000
86	A	140	GLU	-1	-0.970	-0.972	121.151	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	141	ALA	0	-0.076	-0.039	123.032	0.000	0.000	0.000	0.000	0.000	0.000
88	A	142	MET	0	-0.095	-0.031	122.598	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:GLY)