FMO DATABASE

FMODB ID: Q1M4Y

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-705680.065897
FMO2-HF: Nuclear repulsion	668114.691967
FMO2-HF: Total energy	-37565.37393
FMO2-MP2: Total energy	-37676.292585

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.
-12.606	-11.568	15.972	-7.944	-9.065	-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 : -0.087 / q_NPA : -0.063

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	ILE	0	0.018	0.013	3.727	1.147	2.812	0.002	-0.688	-0.979	0.002
4	A	4	TYR	0	-0.005	0.003	6.184	-0.586	-0.586	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.015	-0.024	9.549	0.168	0.168	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.003	0.005	11.806	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.775	-0.880	15.883	0.194	0.194	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.029	-0.050	17.455	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.964	-0.964	21.593	0.108	0.108	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-1.023	-1.014	21.743	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.060	-0.013	19.026	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.815	-0.891	23.622	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.125	-0.067	26.106	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.047	0.004	23.526	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.878	-0.961	23.155	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.821	-0.879	23.910	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.043	0.033	15.177	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.022	0.009	19.360	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.849	0.934	19.809	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.835	-0.929	18.049	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.005	0.006	12.508	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.014	-0.032	15.513	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.061	-0.023	17.347	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.027	-0.012	12.155	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.054	-0.025	8.408	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.027	0.003	13.480	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.014	14.616	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.045	-0.039	18.033	0.033	0.033	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.791	0.861	21.786	0.128	0.128	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.774	-0.872	23.917	-0.117	-0.117	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.906	0.972	18.945	0.296	0.296	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.061	0.020	17.495	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.827	0.916	20.989	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.828	-0.878	23.392	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.054	0.008	21.657	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.883	-0.924	21.122	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.016	-0.040	21.624	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.066	-0.033	15.526	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.046	0.011	16.824	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.879	-0.937	17.372	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.097	-0.052	14.136	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.014	0.002	11.619	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.014	0.019	13.149	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.153	-0.093	15.465	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.923	-0.964	11.358	-0.958	-0.958	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.072	-0.025	12.880	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	-0.001	9.079	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.002	0.008	6.845	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.011	0.032	4.891	-0.890	-0.890	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.025	-0.029	2.288	-3.233	-0.611	2.816	-1.769	-3.668	0.000
51	A	51	LEU	0	-0.024	-0.012	1.885	-8.819	-11.855	13.159	-6.215	-3.909	-0.060
52	A	52	GLU	-1	-0.855	-0.926	3.161	3.692	3.457	-0.003	0.731	-0.493	-0.001
53	A	53	ILE	0	-0.042	-0.020	5.781	-0.792	-0.828	-0.001	-0.001	0.039	0.000
54	A	54	GLU	-1	-0.866	-0.924	9.426	0.738	0.738	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.008	-0.011	11.802	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.018	-0.010	15.061	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.001	-0.007	17.665	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.031	0.044	19.634	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.022	0.009	22.183	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.808	-0.902	25.431	0.137	0.137	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.963	0.980	27.363	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.033	0.016	24.664	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.966	0.988	21.800	-0.203	-0.203	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.820	0.885	24.014	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.722	0.844	26.588	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.033	0.005	21.946	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.040	0.018	22.080	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.009	0.014	22.618	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.013	0.004	18.866	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.049	-0.024	17.944	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.011	0.012	18.149	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.009	0.007	16.642	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.002	-0.029	12.342	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.896	-0.934	13.791	0.360	0.360	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.919	-0.964	15.463	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	-0.005	12.973	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.879	-0.936	10.027	0.882	0.882	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.041	-1.029	12.079	0.123	0.123	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.961	-0.988	14.942	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.081	-0.016	9.986	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.877	-0.939	9.831	-0.321	-0.321	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.023	-0.003	8.537	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.165	-0.102	5.717	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.003	0.005	5.080	-0.366	-0.308	-0.001	-0.002	-0.055	0.000
85	A	85	ARG	1	0.897	0.965	5.044	-1.833	-1.833	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.007	-0.003	7.686	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.020	-0.009	9.801	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.004	0.008	12.727	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.804	0.871	16.127	-0.304	-0.304	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.043	0.005	16.786	-0.038	-0.038	0.000	0.000	0.000	0.000

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