FMO DATABASE

FMODB ID: 72Q1K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-604654.050582
FMO2-HF: Nuclear repulsion	567564.34392
FMO2-HF: Total energy	-37089.706663
FMO2-MP2: Total energy	-37197.528946

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.
1.699	3.049	0.007	-0.623	-0.734	0.002

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 : -0.920 / q_NPA : -0.966

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	0.016	0.015	3.670	-0.966	0.384	0.007	-0.623	-0.734	0.002
4	C	108	VAL	0	0.034	0.018	6.135	-1.193	-1.193	0.000	0.000	0.000	0.000
5	C	109	PRO	0	0.000	0.011	8.083	-1.893	-1.893	0.000	0.000	0.000	0.000
6	C	110	ARG	1	0.893	0.926	11.327	-20.992	-20.992	0.000	0.000	0.000	0.000
7	C	111	GLY	0	0.046	0.023	14.729	-0.223	-0.223	0.000	0.000	0.000	0.000
8	C	112	SER	0	-0.045	-0.037	18.274	-0.220	-0.220	0.000	0.000	0.000	0.000
9	C	1013	GLU	-1	-0.907	-0.936	21.866	12.830	12.830	0.000	0.000	0.000	0.000
10	C	1014	VAL	0	0.030	0.020	24.650	-0.331	-0.331	0.000	0.000	0.000	0.000
11	C	1015	LYS	1	0.853	0.920	26.975	-10.924	-10.924	0.000	0.000	0.000	0.000
12	C	1016	PRO	0	0.019	0.014	30.452	-0.034	-0.034	0.000	0.000	0.000	0.000
13	C	1017	GLU	-1	-0.924	-0.962	33.080	8.010	8.010	0.000	0.000	0.000	0.000
14	C	1018	VAL	0	-0.027	-0.016	36.091	-0.083	-0.083	0.000	0.000	0.000	0.000
15	C	1019	LYS	1	0.880	0.913	39.076	-6.929	-6.929	0.000	0.000	0.000	0.000
16	C	1020	PRO	0	0.023	0.009	41.815	-0.112	-0.112	0.000	0.000	0.000	0.000
17	C	1021	GLU	-1	-0.792	-0.870	45.023	6.547	6.547	0.000	0.000	0.000	0.000
18	C	1022	THR	0	-0.027	-0.020	47.816	-0.089	-0.089	0.000	0.000	0.000	0.000
19	C	1023	HIS	0	-0.008	0.003	50.153	-0.088	-0.088	0.000	0.000	0.000	0.000
20	C	1024	ILE	0	0.031	0.033	51.025	0.128	0.128	0.000	0.000	0.000	0.000
21	C	1025	ASN	0	-0.102	-0.070	51.025	-0.100	-0.100	0.000	0.000	0.000	0.000
22	C	1026	LEU	0	0.053	0.036	54.692	-0.009	-0.009	0.000	0.000	0.000	0.000
23	C	1027	LYS	1	0.811	0.896	58.366	-5.191	-5.191	0.000	0.000	0.000	0.000
24	C	1028	VAL	0	0.018	0.024	60.642	-0.052	-0.052	0.000	0.000	0.000	0.000
25	C	1029	SER	0	0.011	-0.018	64.355	0.009	0.009	0.000	0.000	0.000	0.000
26	C	1030	ASP	-1	-0.733	-0.837	66.865	4.445	4.445	0.000	0.000	0.000	0.000
27	C	1031	GLY	0	0.002	0.013	69.687	-0.087	-0.087	0.000	0.000	0.000	0.000
28	C	1032	SER	0	-0.103	-0.060	71.161	-0.020	-0.020	0.000	0.000	0.000	0.000
29	C	1033	SER	0	-0.021	-0.021	67.087	0.026	0.026	0.000	0.000	0.000	0.000
30	C	1034	GLU	-1	-0.831	-0.899	61.603	5.090	5.090	0.000	0.000	0.000	0.000
31	C	1035	ILE	0	-0.065	-0.027	62.162	0.045	0.045	0.000	0.000	0.000	0.000
32	C	1036	PHE	0	0.030	0.016	56.102	-0.015	-0.015	0.000	0.000	0.000	0.000
33	C	1037	PHE	0	-0.034	-0.014	58.624	-0.034	-0.034	0.000	0.000	0.000	0.000
34	C	1038	LYS	1	0.882	0.938	49.840	-6.074	-6.074	0.000	0.000	0.000	0.000
35	C	1039	ILE	0	-0.027	-0.003	55.798	-0.035	-0.035	0.000	0.000	0.000	0.000
36	C	1040	LYS	1	0.878	0.934	53.331	-5.629	-5.629	0.000	0.000	0.000	0.000
37	C	1041	LYS	1	0.982	0.975	50.160	-6.267	-6.267	0.000	0.000	0.000	0.000
38	C	1042	THR	0	0.052	0.032	55.343	-0.035	-0.035	0.000	0.000	0.000	0.000
39	C	1043	THR	0	-0.080	-0.043	58.043	-0.059	-0.059	0.000	0.000	0.000	0.000
40	C	1044	PRO	0	-0.009	-0.006	60.477	0.010	0.010	0.000	0.000	0.000	0.000
41	C	1045	LEU	0	0.077	0.026	61.979	0.017	0.017	0.000	0.000	0.000	0.000
42	C	1046	ARG	1	0.889	0.939	64.574	-4.485	-4.485	0.000	0.000	0.000	0.000
43	C	1047	ARG	1	0.944	0.974	61.399	-5.042	-5.042	0.000	0.000	0.000	0.000
44	C	1048	LEU	0	0.012	0.022	61.133	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	1049	MET	0	-0.010	0.010	64.360	-0.015	-0.015	0.000	0.000	0.000	0.000
46	C	1050	GLU	-1	-0.815	-0.929	67.971	4.483	4.483	0.000	0.000	0.000	0.000
47	C	1051	ALA	0	-0.077	-0.038	65.248	-0.042	-0.042	0.000	0.000	0.000	0.000
48	C	1052	PHE	0	0.031	0.001	65.874	-0.018	-0.018	0.000	0.000	0.000	0.000
49	C	1053	ALA	0	0.013	0.010	67.827	-0.032	-0.032	0.000	0.000	0.000	0.000
50	C	1054	LYS	1	0.981	0.988	69.018	-4.554	-4.554	0.000	0.000	0.000	0.000
51	C	1055	ARG	1	0.852	0.944	63.212	-4.882	-4.882	0.000	0.000	0.000	0.000
52	C	1056	GLN	0	-0.014	-0.028	69.368	0.039	0.039	0.000	0.000	0.000	0.000
53	C	1057	GLY	0	-0.036	-0.002	72.028	-0.055	-0.055	0.000	0.000	0.000	0.000
54	C	1058	LYN	0	-0.048	-0.007	73.905	-0.082	-0.082	0.000	0.000	0.000	0.000
55	C	1059	GLU	-1	-0.865	-0.930	75.006	4.157	4.157	0.000	0.000	0.000	0.000
56	C	1060	MET	0	-0.022	-0.002	71.302	0.029	0.029	0.000	0.000	0.000	0.000
57	C	1061	ASP	-1	-0.926	-0.950	75.360	4.013	4.013	0.000	0.000	0.000	0.000
58	C	1062	SER	0	-0.045	-0.037	77.522	-0.027	-0.027	0.000	0.000	0.000	0.000
59	C	1063	LEU	0	-0.020	-0.016	72.475	0.010	0.010	0.000	0.000	0.000	0.000
60	C	1064	ARG	1	0.812	0.915	74.395	-4.180	-4.180	0.000	0.000	0.000	0.000
61	C	1065	PHE	0	0.027	-0.006	68.402	0.018	0.018	0.000	0.000	0.000	0.000
62	C	1066	LEU	0	-0.038	-0.001	69.623	-0.034	-0.034	0.000	0.000	0.000	0.000
63	C	1067	TYR	0	0.012	-0.023	59.770	0.016	0.016	0.000	0.000	0.000	0.000
64	C	1068	ASP	-1	-0.846	-0.917	63.739	4.934	4.934	0.000	0.000	0.000	0.000
65	C	1069	GLY	0	-0.043	-0.018	66.906	-0.049	-0.049	0.000	0.000	0.000	0.000
66	C	1070	ILE	0	-0.024	-0.010	68.747	-0.100	-0.100	0.000	0.000	0.000	0.000
67	C	1071	ARG	1	0.790	0.860	69.759	-4.157	-4.157	0.000	0.000	0.000	0.000
68	C	1072	ILE	0	0.015	0.014	65.862	0.005	0.005	0.000	0.000	0.000	0.000
69	C	1073	GLN	0	-0.080	-0.049	69.442	-0.079	-0.079	0.000	0.000	0.000	0.000
70	C	1074	ALA	0	-0.006	-0.018	68.611	0.067	0.067	0.000	0.000	0.000	0.000
71	C	1075	ASP	-1	-0.899	-0.961	67.605	4.557	4.557	0.000	0.000	0.000	0.000
72	C	1076	GLN	0	0.086	0.057	65.573	0.067	0.067	0.000	0.000	0.000	0.000
73	C	1077	THR	0	-0.098	-0.073	60.614	0.049	0.049	0.000	0.000	0.000	0.000
74	C	1078	PRO	0	0.019	-0.023	58.073	-0.022	-0.022	0.000	0.000	0.000	0.000
75	C	1079	GLU	-1	-0.952	-0.970	55.353	5.669	5.669	0.000	0.000	0.000	0.000
76	C	1080	ASP	-1	-0.869	-0.898	58.750	5.016	5.016	0.000	0.000	0.000	0.000
77	C	1081	LEU	0	-0.076	-0.043	61.183	-0.083	-0.083	0.000	0.000	0.000	0.000
78	C	1082	ASP	-1	-0.929	-0.952	58.030	5.354	5.354	0.000	0.000	0.000	0.000
79	C	1083	MET	0	-0.052	0.004	57.579	0.059	0.059	0.000	0.000	0.000	0.000
80	C	1084	GLU	-1	-0.932	-0.967	52.861	6.090	6.090	0.000	0.000	0.000	0.000
81	C	1085	ASP	-1	-0.884	-0.952	51.030	6.093	6.093	0.000	0.000	0.000	0.000
82	C	1086	ASN	0	-0.090	-0.062	51.635	0.016	0.016	0.000	0.000	0.000	0.000
83	C	1087	ASP	-1	-0.735	-0.833	55.532	5.359	5.359	0.000	0.000	0.000	0.000
84	C	1088	ILE	0	-0.043	-0.029	58.584	-0.013	-0.013	0.000	0.000	0.000	0.000
85	C	1089	ILE	0	-0.003	0.003	61.985	-0.048	-0.048	0.000	0.000	0.000	0.000
86	C	1090	GLU	-1	-0.848	-0.915	65.116	4.584	4.584	0.000	0.000	0.000	0.000
87	C	1091	ALA	0	-0.006	-0.006	68.586	-0.055	-0.055	0.000	0.000	0.000	0.000
88	C	1092	HIS	0	-0.047	-0.047	70.828	-0.115	-0.115	0.000	0.000	0.000	0.000
89	C	1093	ARG	1	0.817	0.893	73.920	-4.286	-4.286	0.000	0.000	0.000	0.000
90	C	1094	GLU	-1	-0.761	-0.852	77.401	4.056	4.056	0.000	0.000	0.000	0.000
91	C	1095	GLN	0	-0.076	-0.030	79.358	-0.050	-0.050	0.000	0.000	0.000	0.000

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