FMO DATABASE

FMODB ID: K37L3

Calculation Name: 2C45-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C45

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIL3

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-836332.959525
FMO2-HF: Nuclear repulsion	793117.862443
FMO2-HF: Total energy	-43215.097082
FMO2-MP2: Total energy	-43339.856178

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:MET )

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

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.
-5.839	1.372	3.407	-4.019	-6.6	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.023

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	3	ARG	1	0.912	0.964	2.888	-0.026	4.060	0.361	-1.555	-2.891	0.003
4	A	4	THR	0	-0.012	-0.003	4.320	-0.266	-0.218	0.000	-0.016	-0.033	0.000
5	A	5	MET	0	-0.044	-0.044	6.436	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.011	0.005	10.559	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.858	0.958	14.314	0.385	0.385	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.025	0.010	15.734	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.919	0.954	19.334	0.183	0.183	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.047	0.050	21.848	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.046	-0.050	25.610	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.935	0.957	26.898	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.092	0.069	29.559	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.021	-0.011	31.450	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.033	-0.003	32.541	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.014	0.025	34.890	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.023	-0.013	36.987	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.016	-0.012	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.889	-0.930	37.134	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.034	0.004	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.018	-0.029	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.045	0.039	37.728	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.001	-0.017	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.048	-0.022	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.055	-0.015	27.880	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.007	0.013	27.114	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.002	0.008	29.252	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.024	-0.017	26.782	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.758	-0.856	30.970	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.101	0.031	31.382	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.829	-0.907	30.662	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.042	-0.021	29.051	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.026	0.014	26.055	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.778	-0.870	25.846	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.104	-0.042	26.393	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.059	-0.064	23.692	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.959	-0.987	20.330	-0.468	-0.468	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.044	-0.023	21.234	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.005	-0.005	21.719	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.903	-0.952	24.489	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.033	-0.004	25.163	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.819	-0.940	18.932	-0.415	-0.415	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.092	-0.038	17.159	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.027	0.020	19.454	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.082	-0.040	19.248	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.029	0.021	21.607	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.076	-0.044	22.824	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.745	-0.879	25.854	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.112	-0.062	28.479	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.829	-0.888	30.779	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.072	-0.052	32.282	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.030	-0.004	28.874	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.021	0.028	28.323	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.897	0.915	20.756	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.010	0.018	24.940	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.004	-0.005	19.639	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.028	-0.018	22.529	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.025	0.016	22.949	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.063	0.028	24.581	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.022	0.029	26.368	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.014	0.000	29.783	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.009	-0.002	31.403	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.946	-0.989	34.533	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.801	0.898	32.626	0.161	0.161	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.030	0.016	36.589	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.102	-0.085	37.578	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.030	0.011	35.785	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.050	-0.022	34.651	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.026	-0.025	31.129	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.012	0.005	33.398	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.001	0.004	31.075	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.031	32.860	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.061	0.013	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.038	-0.003	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.001	-0.012	29.661	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.067	0.037	31.584	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.077	-0.050	34.331	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.058	-0.036	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.020	0.004	29.521	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.813	0.915	32.839	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.048	0.009	35.691	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.035	-0.005	37.970	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.772	-0.897	33.751	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.062	-0.028	32.373	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.036	0.012	28.461	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.123	-0.071	23.603	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.043	0.027	24.070	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.070	-0.043	17.709	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.113	0.066	18.050	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.056	-0.024	12.450	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.121	0.037	11.901	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.046	-0.005	7.732	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.027	-0.007	6.927	0.166	0.166	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.858	-0.949	3.696	-7.495	-7.098	0.003	-0.197	-0.203	-0.001
95	A	95	ASP	-1	-0.868	-0.959	1.917	-4.565	-2.253	3.038	-2.156	-3.195	-0.010
96	A	96	ALA	0	-0.008	0.007	3.810	1.648	2.016	0.005	-0.095	-0.278	0.000
97	A	97	ARG	1	0.933	0.947	6.889	2.509	2.509	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.001	-0.002	6.425	0.382	0.382	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.862	0.955	5.258	2.014	2.014	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.032	-0.006	9.834	0.229	0.229	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.054	0.002	12.676	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.022	-0.004	14.678	0.093	0.093	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.000	0.006	15.678	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.955	0.985	18.078	0.379	0.379	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.074	-0.030	20.341	0.024	0.024	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.028	0.017	23.124	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.058	-0.037	26.004	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.010	0.031	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.828	-0.919	32.112	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.033	0.035	35.604	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.071	-0.048	37.830	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.052	-0.065	33.971	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.926	0.955	34.590	0.094	0.094	0.000	0.000	0.000	0.000
114	A	114	NME	0	0.030	0.035	32.019	-0.009	-0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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