FMO DATABASE

FMODB ID: K38Z3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-707131.208815
FMO2-HF: Nuclear repulsion	669565.410644
FMO2-HF: Total energy	-37565.798171
FMO2-MP2: Total energy	-37676.695304

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.
-13.236	-11.952	15.904	-8.115	-9.071	-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 : -0.090 / q_NPA : -0.065

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	0.010	0.009	3.863	0.722	2.397	-0.004	-0.672	-0.998	0.002
4	A	4	TYR	0	-0.005	0.003	6.169	-0.578	-0.578	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.030	-0.033	9.559	0.166	0.166	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.007	0.003	11.660	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.787	-0.898	15.865	0.186	0.186	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.025	17.594	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.969	-0.971	21.905	0.097	0.097	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-1.020	-1.003	22.296	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.063	-0.027	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.800	-0.880	23.665	0.066	0.066	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.125	-0.077	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.049	0.007	23.448	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.854	-0.939	22.971	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.832	-0.878	23.750	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.056	0.039	15.058	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.001	-0.005	19.191	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.835	0.921	20.113	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.828	-0.932	18.027	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.034	0.015	12.487	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.008	-0.022	15.486	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.109	-0.063	17.679	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.027	-0.009	12.255	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.015	-0.005	8.537	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.040	-0.005	13.627	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	0.000	14.753	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.018	-0.021	18.235	0.038	0.038	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.789	0.859	21.976	0.140	0.140	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.779	-0.866	24.449	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.847	0.928	19.282	0.287	0.287	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.071	0.032	17.601	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.753	0.872	21.078	0.131	0.131	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.809	-0.859	23.191	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.050	0.025	21.690	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.878	-0.929	21.006	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.051	-0.070	21.464	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.027	-0.011	15.608	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.032	0.006	16.734	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.887	-0.945	17.222	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.034	-0.030	14.098	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.028	-0.010	11.786	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.010	0.018	13.050	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.121	-0.067	15.596	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.912	-0.963	11.370	-0.999	-0.999	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.077	-0.025	12.501	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.001	0.009	9.228	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.011	-0.005	6.976	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.013	0.037	4.840	-1.095	-1.095	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.017	-0.025	2.268	-3.091	-0.676	3.173	-1.790	-3.797	0.001
51	A	51	LEU	0	-0.031	-0.004	1.886	-8.721	-11.681	12.738	-5.995	-3.784	-0.061
52	A	52	GLU	-1	-0.870	-0.931	3.283	3.693	3.793	-0.002	0.344	-0.441	-0.001
53	A	53	ILE	0	-0.025	-0.006	6.030	-0.800	-0.800	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.853	-0.907	9.773	0.616	0.616	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.018	-0.014	12.130	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.017	-0.015	15.322	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.004	-0.017	18.007	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.026	0.049	19.591	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.025	0.012	22.111	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.782	-0.876	25.409	0.132	0.132	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.938	0.967	27.442	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.024	0.018	24.564	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.932	0.956	22.110	-0.199	-0.199	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.812	0.877	24.249	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.723	0.847	26.706	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.060	0.019	21.954	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.022	0.017	22.137	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.010	-0.003	22.571	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.010	0.006	18.935	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.064	-0.032	18.059	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.015	0.025	17.796	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.007	0.016	16.641	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.005	-0.019	12.377	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.905	-0.957	13.786	0.345	0.345	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.909	-0.971	15.324	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.018	-0.007	12.841	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.882	-0.942	9.776	1.018	1.018	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.013	-1.010	11.838	0.130	0.130	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.940	-0.981	14.708	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.049	-0.006	10.085	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.974	-0.983	10.087	-0.358	-0.358	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.022	-0.006	8.646	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.111	-0.060	5.715	0.190	0.190	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	0.005	4.975	-0.489	-0.435	-0.001	-0.002	-0.051	0.000
85	A	85	ARG	1	0.898	0.954	5.124	-1.845	-1.845	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.016	0.001	7.814	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.018	-0.014	10.074	-0.187	-0.187	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.024	0.017	12.871	-0.106	-0.106	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.782	0.882	16.412	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.029	0.002	16.947	-0.033	-0.033	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)