FMO DATABASE

FMODB ID: Z2QMN

Calculation Name: 3C4R-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C4R

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1021112.954098
FMO2-HF: Nuclear repulsion	970951.912064
FMO2-HF: Total energy	-50161.042034
FMO2-MP2: Total energy	-50307.02018

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:1:ACE )

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

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.
1.087	2.151	-0.006	-0.534	-0.525	-0.001

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.027

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	3	ILE	0	0.044	0.023	3.836	0.295	1.359	-0.006	-0.528	-0.530	-0.001
4	A	4	LYS	1	0.951	0.987	5.963	0.442	0.442	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.075	0.044	7.109	-0.041	-0.041	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.842	-0.937	9.476	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.016	-0.036	10.429	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.008	0.003	8.150	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.858	0.934	12.429	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.044	-0.006	15.182	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.009	0.009	15.530	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.008	0.004	15.468	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.019	-0.001	17.983	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.047	-0.014	20.324	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.012	-0.016	18.356	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.018	0.007	22.314	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.057	-0.021	24.166	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.081	-0.033	25.979	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.854	-0.913	28.384	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.028	-0.018	28.025	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.895	-0.982	23.695	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.935	0.961	24.455	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.046	0.041	25.709	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.026	0.016	20.622	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.061	0.042	21.621	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.005	0.050	22.637	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.917	-0.956	22.523	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.043	-0.025	17.322	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.054	-0.088	19.910	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.915	0.955	22.135	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.014	0.014	19.199	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.031	-0.041	17.541	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.014	-0.003	19.618	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.928	-0.942	22.279	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.084	-0.051	16.433	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.006	0.019	19.927	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.073	-0.025	14.127	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.009	-0.002	17.997	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.012	0.013	12.462	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.010	-0.018	14.240	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.906	-0.954	16.875	0.054	0.054	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.040	-0.015	19.221	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.033	-0.022	22.204	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.769	-0.879	26.009	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.867	-0.951	27.623	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.124	-0.024	30.788	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.071	-0.064	29.375	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.018	-0.010	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.892	-0.956	31.505	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.005	0.005	28.448	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.062	0.040	26.586	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.048	0.017	26.975	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.895	0.951	27.148	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.014	-0.003	23.123	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.003	-0.004	22.436	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.005	0.005	23.119	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.841	0.919	20.860	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.038	0.016	17.593	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.065	0.014	18.093	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.979	1.020	20.169	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.039	-0.033	15.055	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.005	0.013	15.390	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.931	-0.959	16.209	0.068	0.068	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.875	0.951	17.056	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.798	-0.923	13.308	0.189	0.189	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.047	-0.015	13.456	0.040	0.040	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.050	0.002	11.590	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.802	-0.882	11.875	0.280	0.280	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.002	0.003	13.633	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.001	-0.002	8.027	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.942	-0.980	8.697	0.501	0.501	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.856	0.925	9.778	-0.266	-0.266	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.022	-0.004	10.596	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.061	-0.030	4.741	-0.097	-0.097	0.000	-0.006	0.005	0.000
75	A	75	ALA	0	-0.008	0.002	8.073	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.055	0.016	10.502	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.023	-0.007	6.735	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.001	0.008	10.144	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.060	0.024	12.816	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.051	-0.012	12.506	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.987	-1.013	10.592	-0.434	-0.434	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.839	0.931	14.937	0.068	0.068	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.013	-0.022	17.977	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.017	0.016	15.725	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.010	0.005	19.371	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.102	0.039	19.695	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.004	19.355	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.022	-0.012	18.851	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.062	0.035	14.305	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.037	-0.025	14.926	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.909	0.934	16.091	0.085	0.085	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.016	0.049	11.664	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.882	0.946	10.597	0.515	0.515	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.032	-0.035	12.077	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.017	-0.012	11.338	0.030	0.030	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.051	-0.018	8.090	0.069	0.069	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.019	-0.011	10.281	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.044	0.017	12.767	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.057	0.040	15.856	0.037	0.037	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.019	-0.006	13.098	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.935	0.972	16.772	0.241	0.241	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.949	-0.978	18.254	-0.171	-0.171	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.012	0.013	19.439	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.003	18.850	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.853	-0.934	21.590	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.063	-0.046	24.260	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.978	0.986	24.781	0.102	0.102	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.887	-0.944	24.876	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.894	0.951	27.848	0.105	0.105	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.032	0.020	29.978	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.033	-0.016	29.653	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.965	0.998	29.459	0.078	0.078	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.850	-0.935	33.889	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.062	-0.023	35.392	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.913	-0.974	34.809	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.949	-0.969	37.862	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.045	-0.020	39.840	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.022	-0.002	40.349	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.007	0.008	42.059	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.019	-0.012	43.857	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.012	-0.021	45.585	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.054	-0.027	45.170	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.058	-0.028	48.084	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.048	-0.003	50.014	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.061	-0.036	51.565	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	NME	0	0.013	0.019	50.335	0.001	0.001	0.000	0.000	0.000	0.000

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