FMO DATABASE

FMODB ID: MV4QZ

Calculation Name: 2EKE-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EKE

Chain ID: C

ChEMBL ID:

UniProt ID: Q12306

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-602792.456782
FMO2-HF: Nuclear repulsion	565703.077281
FMO2-HF: Total energy	-37089.379501
FMO2-MP2: Total energy	-37197.171871

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(C:105:ASP)

Summations of interaction energy for fragment #1(C:105:ASP)

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.
2.32	3.901	-0.005	-0.789	-0.787	0.003

Interaction energy analysis for fragmet #1(C:105:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.969

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	C	107	LEU	0	0.005	0.009	3.761	-0.800	0.781	-0.005	-0.789	-0.787	0.003
4	C	108	VAL	0	0.025	0.007	6.402	-1.097	-1.097	0.000	0.000	0.000	0.000
5	C	109	PRO	0	-0.020	-0.006	8.253	-1.741	-1.741	0.000	0.000	0.000	0.000
6	C	110	ARG	1	0.938	0.961	11.707	-20.766	-20.766	0.000	0.000	0.000	0.000
7	C	111	GLY	0	0.035	0.021	14.579	-0.456	-0.456	0.000	0.000	0.000	0.000
8	C	112	SER	0	-0.052	-0.036	17.949	-0.249	-0.249	0.000	0.000	0.000	0.000
9	C	1013	GLU	-1	-0.885	-0.927	21.612	12.886	12.886	0.000	0.000	0.000	0.000
10	C	1014	VAL	0	0.000	0.006	24.437	-0.229	-0.229	0.000	0.000	0.000	0.000
11	C	1015	LYS	1	0.849	0.917	26.915	-10.902	-10.902	0.000	0.000	0.000	0.000
12	C	1016	PRO	0	0.044	0.016	30.528	-0.003	-0.003	0.000	0.000	0.000	0.000
13	C	1017	GLU	-1	-0.947	-0.963	32.952	8.077	8.077	0.000	0.000	0.000	0.000
14	C	1018	VAL	0	-0.018	-0.015	35.773	-0.101	-0.101	0.000	0.000	0.000	0.000
15	C	1019	LYS	1	0.891	0.922	38.764	-6.865	-6.865	0.000	0.000	0.000	0.000
16	C	1020	PRO	0	0.013	0.004	41.816	-0.110	-0.110	0.000	0.000	0.000	0.000
17	C	1021	GLU	-1	-0.812	-0.886	44.973	6.577	6.577	0.000	0.000	0.000	0.000
18	C	1022	THR	0	-0.007	-0.015	47.617	-0.091	-0.091	0.000	0.000	0.000	0.000
19	C	1023	HIS	0	-0.014	0.000	50.077	-0.063	-0.063	0.000	0.000	0.000	0.000
20	C	1024	ILE	0	0.021	0.027	51.045	0.126	0.126	0.000	0.000	0.000	0.000
21	C	1025	ASN	0	-0.112	-0.088	50.922	-0.102	-0.102	0.000	0.000	0.000	0.000
22	C	1026	LEU	0	0.070	0.051	54.948	0.002	0.002	0.000	0.000	0.000	0.000
23	C	1027	LYS	1	0.841	0.917	58.481	-5.210	-5.210	0.000	0.000	0.000	0.000
24	C	1028	VAL	0	0.016	0.005	60.591	-0.050	-0.050	0.000	0.000	0.000	0.000
25	C	1029	SER	0	0.034	0.008	64.255	-0.023	-0.023	0.000	0.000	0.000	0.000
26	C	1030	ASP	-1	-0.774	-0.857	66.697	4.451	4.451	0.000	0.000	0.000	0.000
27	C	1031	GLY	0	-0.014	0.001	69.140	-0.077	-0.077	0.000	0.000	0.000	0.000
28	C	1032	SER	0	-0.112	-0.063	70.591	-0.012	-0.012	0.000	0.000	0.000	0.000
29	C	1033	SER	0	-0.021	-0.017	67.116	0.035	0.035	0.000	0.000	0.000	0.000
30	C	1034	GLU	-1	-0.846	-0.909	61.437	5.100	5.100	0.000	0.000	0.000	0.000
31	C	1035	ILE	0	-0.066	-0.038	62.283	0.062	0.062	0.000	0.000	0.000	0.000
32	C	1036	PHE	0	0.040	0.022	56.156	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	1037	PHE	0	-0.041	-0.016	58.748	-0.018	-0.018	0.000	0.000	0.000	0.000
34	C	1038	LYS	1	0.962	0.988	48.970	-6.200	-6.200	0.000	0.000	0.000	0.000
35	C	1039	ILE	0	-0.028	-0.010	55.782	-0.038	-0.038	0.000	0.000	0.000	0.000
36	C	1040	LYS	1	0.868	0.927	53.297	-5.641	-5.641	0.000	0.000	0.000	0.000
37	C	1041	LYS	1	0.988	0.971	49.920	-6.273	-6.273	0.000	0.000	0.000	0.000
38	C	1042	THR	0	0.072	0.049	55.142	-0.016	-0.016	0.000	0.000	0.000	0.000
39	C	1043	THR	0	-0.125	-0.056	57.904	-0.054	-0.054	0.000	0.000	0.000	0.000
40	C	1044	PRO	0	0.045	0.014	60.240	0.010	0.010	0.000	0.000	0.000	0.000
41	C	1045	LEU	0	0.070	0.025	61.983	0.031	0.031	0.000	0.000	0.000	0.000
42	C	1046	ARG	1	0.940	0.991	64.624	-4.497	-4.497	0.000	0.000	0.000	0.000
43	C	1047	ARG	1	0.966	0.975	61.309	-5.039	-5.039	0.000	0.000	0.000	0.000
44	C	1048	LEU	0	0.000	0.020	61.228	-0.013	-0.013	0.000	0.000	0.000	0.000
45	C	1049	MET	0	0.002	0.004	64.478	-0.018	-0.018	0.000	0.000	0.000	0.000
46	C	1050	GLU	-1	-0.853	-0.955	68.025	4.496	4.496	0.000	0.000	0.000	0.000
47	C	1051	ALA	0	-0.077	-0.038	65.162	-0.040	-0.040	0.000	0.000	0.000	0.000
48	C	1052	PHE	0	0.022	0.004	65.978	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	1053	ALA	0	0.042	0.022	67.798	-0.032	-0.032	0.000	0.000	0.000	0.000
50	C	1054	LYS	1	0.969	0.976	68.879	-4.565	-4.565	0.000	0.000	0.000	0.000
51	C	1055	ARG	1	0.843	0.943	63.012	-4.896	-4.896	0.000	0.000	0.000	0.000
52	C	1056	GLN	0	-0.028	-0.035	69.438	0.032	0.032	0.000	0.000	0.000	0.000
53	C	1057	GLY	0	-0.050	-0.002	71.950	-0.057	-0.057	0.000	0.000	0.000	0.000
54	C	1058	LYN	0	-0.026	-0.002	74.114	-0.077	-0.077	0.000	0.000	0.000	0.000
55	C	1059	GLU	-1	-0.876	-0.931	75.270	4.128	4.128	0.000	0.000	0.000	0.000
56	C	1060	MET	0	-0.001	0.013	71.358	0.028	0.028	0.000	0.000	0.000	0.000
57	C	1061	ASP	-1	-0.938	-0.960	75.232	4.017	4.017	0.000	0.000	0.000	0.000
58	C	1062	SER	0	-0.055	-0.034	77.682	-0.038	-0.038	0.000	0.000	0.000	0.000
59	C	1063	LEU	0	-0.043	-0.034	72.635	0.003	0.003	0.000	0.000	0.000	0.000
60	C	1064	ARG	1	0.866	0.939	74.180	-4.184	-4.184	0.000	0.000	0.000	0.000
61	C	1065	PHE	0	0.020	-0.008	68.196	0.021	0.021	0.000	0.000	0.000	0.000
62	C	1066	LEU	0	-0.033	-0.012	69.666	-0.036	-0.036	0.000	0.000	0.000	0.000
63	C	1067	TYR	0	0.041	-0.010	59.845	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	1068	ASP	-1	-0.838	-0.908	63.306	4.964	4.964	0.000	0.000	0.000	0.000
65	C	1069	GLY	0	-0.056	-0.033	66.627	-0.047	-0.047	0.000	0.000	0.000	0.000
66	C	1070	ILE	0	-0.034	-0.013	68.795	-0.104	-0.104	0.000	0.000	0.000	0.000
67	C	1071	ARG	1	0.756	0.830	69.648	-4.156	-4.156	0.000	0.000	0.000	0.000
68	C	1072	ILE	0	0.025	0.018	65.823	0.008	0.008	0.000	0.000	0.000	0.000
69	C	1073	GLN	0	-0.067	-0.029	69.332	-0.069	-0.069	0.000	0.000	0.000	0.000
70	C	1074	ALA	0	-0.007	-0.019	68.708	0.064	0.064	0.000	0.000	0.000	0.000
71	C	1075	ASP	-1	-0.945	-0.988	67.858	4.560	4.560	0.000	0.000	0.000	0.000
72	C	1076	GLN	0	0.082	0.046	65.542	0.058	0.058	0.000	0.000	0.000	0.000
73	C	1077	THR	0	-0.088	-0.073	60.584	0.045	0.045	0.000	0.000	0.000	0.000
74	C	1078	PRO	0	0.013	-0.023	57.828	-0.014	-0.014	0.000	0.000	0.000	0.000
75	C	1079	GLU	-1	-0.965	-0.977	55.608	5.617	5.617	0.000	0.000	0.000	0.000
76	C	1080	ASP	-1	-0.844	-0.884	58.436	5.031	5.031	0.000	0.000	0.000	0.000
77	C	1081	LEU	0	-0.097	-0.052	61.528	-0.064	-0.064	0.000	0.000	0.000	0.000
78	C	1082	ASP	-1	-0.937	-0.950	58.072	5.362	5.362	0.000	0.000	0.000	0.000
79	C	1083	MET	0	-0.075	-0.013	58.124	0.034	0.034	0.000	0.000	0.000	0.000
80	C	1084	GLU	-1	-0.949	-0.976	53.539	6.034	6.034	0.000	0.000	0.000	0.000
81	C	1085	ASP	-1	-0.892	-0.951	50.669	6.075	6.075	0.000	0.000	0.000	0.000
82	C	1086	ASN	0	-0.123	-0.081	51.547	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	1087	ASP	-1	-0.741	-0.819	55.524	5.373	5.373	0.000	0.000	0.000	0.000
84	C	1088	ILE	0	-0.054	-0.050	58.469	-0.011	-0.011	0.000	0.000	0.000	0.000
85	C	1089	ILE	0	-0.004	0.009	61.944	-0.047	-0.047	0.000	0.000	0.000	0.000
86	C	1090	GLU	-1	-0.874	-0.925	64.960	4.606	4.606	0.000	0.000	0.000	0.000
87	C	1091	ALA	0	-0.024	-0.014	68.233	-0.041	-0.041	0.000	0.000	0.000	0.000
88	C	1092	HIS	0	-0.046	-0.049	70.907	-0.091	-0.091	0.000	0.000	0.000	0.000
89	C	1093	ARG	1	0.877	0.926	73.780	-4.267	-4.267	0.000	0.000	0.000	0.000
90	C	1094	GLU	-1	-0.769	-0.835	77.809	4.069	4.069	0.000	0.000	0.000	0.000
91	C	1095	GLN	0	-0.020	-0.005	79.410	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:105:ASP)