FMO DATABASE

FMODB ID: R5MK8

Calculation Name: 2CX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CX6

Chain ID: A

ChEMBL ID:

UniProt ID: P64618

Base Structure: X-ray

Registration Date: 2023-03-13

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-706076.615884
FMO2-HF: Nuclear repulsion	668512.06641
FMO2-HF: Total energy	-37564.549474
FMO2-MP2: Total energy	-37675.492899

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.
-12.329	-10.89	15.278	-7.731	-8.985	-0.059

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 : -0.085 / q_NPA : -0.062

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	0.009	0.015	3.881	1.316	2.980	-0.002	-0.683	-0.979	0.002
4	A	4	TYR	0	-0.003	-0.003	6.211	-0.608	-0.608	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.007	0.004	9.546	0.180	0.180	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.010	-0.001	11.777	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.789	-0.888	15.845	0.206	0.206	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.055	17.672	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.935	-0.948	21.517	0.127	0.127	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-1.008	-1.014	21.358	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.064	-0.010	19.002	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.876	-0.946	23.615	0.081	0.081	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.123	-0.055	26.062	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.051	0.001	23.507	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.887	-0.962	23.150	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.865	-0.942	23.878	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.045	0.029	15.307	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.025	0.014	19.358	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.909	0.982	19.810	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.845	-0.932	18.309	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.007	0.005	12.574	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.026	-0.042	15.517	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.056	-0.026	17.355	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.026	-0.001	12.230	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.064	-0.026	8.582	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.029	0.001	13.489	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.015	14.768	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.048	-0.042	18.043	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.933	21.796	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.859	-0.929	23.923	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.883	0.952	18.302	0.288	0.288	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.066	0.025	17.508	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.903	0.950	20.991	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.930	23.396	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.037	-0.004	21.615	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.878	-0.914	21.116	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.034	-0.010	21.622	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.041	-0.030	15.399	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.040	0.005	16.658	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.902	-0.942	17.370	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.101	-0.051	13.945	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.027	-0.007	11.785	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.017	0.023	13.147	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.111	-0.078	15.407	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.932	-0.971	11.519	-0.881	-0.881	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.076	-0.022	12.892	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.022	-0.004	9.067	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.008	6.788	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.011	0.029	4.857	-0.779	-0.779	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.025	-0.028	2.313	-3.337	-0.521	2.606	-1.839	-3.582	-0.001
51	A	51	LEU	0	-0.026	-0.014	1.900	-8.799	-11.499	12.680	-6.073	-3.907	-0.059
52	A	52	GLU	-1	-0.859	-0.938	3.154	3.454	3.090	-0.004	0.867	-0.499	-0.001
53	A	53	ILE	0	-0.033	-0.013	5.701	-0.810	-0.848	-0.001	-0.001	0.040	0.000
54	A	54	GLU	-1	-0.899	-0.955	9.383	0.871	0.871	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.016	-0.012	11.723	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.021	0.002	15.140	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.077	-0.050	17.588	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.046	0.045	19.745	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.008	-0.001	22.103	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.919	-0.980	25.351	0.146	0.146	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.923	0.965	27.282	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.019	0.009	24.272	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ARG	1	1.037	1.029	21.127	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.898	0.950	23.933	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.804	0.904	26.838	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.026	0.014	21.862	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.035	0.014	22.065	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.003	0.011	22.602	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.025	0.009	18.411	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.071	-0.031	17.913	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.014	0.010	18.121	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.021	0.010	16.623	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.018	-0.036	12.432	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.881	-0.924	13.775	0.392	0.392	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.907	-0.959	15.367	0.069	0.069	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.006	-0.003	12.927	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.900	-0.958	10.097	0.849	0.849	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.051	-1.034	11.994	0.127	0.127	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.952	-0.982	14.868	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.080	-0.015	9.946	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.874	-0.938	9.872	-0.288	-0.288	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.044	-0.020	8.445	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.155	-0.094	5.802	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.003	0.010	5.069	-0.314	-0.253	-0.001	-0.002	-0.058	0.000
85	A	85	ARG	1	0.894	0.960	4.870	-2.006	-2.006	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.026	0.014	7.568	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.001	0.013	9.686	-0.222	-0.222	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.020	-0.003	12.648	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.894	0.924	16.046	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.050	-0.006	16.645	-0.012	-0.012	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

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