FMO DATABASE

FMODB ID: K9J13

Calculation Name: 5IMK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IMK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y279

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	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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-984522.754013
FMO2-HF: Nuclear repulsion	937556.714746
FMO2-HF: Total energy	-46966.039267
FMO2-MP2: Total energy	-47103.815342

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:ARG)

Summations of interaction energy for fragment #1(A:1:ARG)

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.
-166.757	-162.119	23.431	-15.023	-13.047	-0.161

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.893

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	-0.006	-0.017	2.328	-27.246	-22.100	2.015	-3.208	-3.954	-0.028
4	A	4	LEU	0	0.003	0.009	2.505	-13.286	-11.635	0.903	-1.118	-1.435	-0.016
5	A	5	GLU	-1	-0.941	-0.965	4.574	-42.688	-42.484	-0.001	-0.006	-0.196	0.000
6	A	6	VAL	0	-0.004	-0.023	5.774	3.382	3.382	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.013	0.011	9.508	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.860	-0.933	12.250	-17.496	-17.496	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.067	-0.028	13.848	1.410	1.410	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.022	0.015	16.238	-0.541	-0.541	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.019	-0.009	18.730	0.830	0.830	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.032	0.018	22.434	-0.272	-0.272	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.031	-0.002	24.203	0.407	0.407	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.065	-0.006	27.907	0.220	0.220	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.871	0.930	30.352	8.848	8.848	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.004	0.016	28.756	0.182	0.182	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.863	-0.926	24.196	-11.897	-11.897	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.049	-0.040	20.015	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.047	0.022	15.043	0.129	0.129	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.007	-0.002	15.455	-0.169	-0.169	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	-0.008	11.210	-0.348	-0.348	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.011	0.013	9.101	-0.339	-0.339	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.030	0.004	6.944	0.195	0.195	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.015	-0.029	3.128	-4.798	-4.342	0.023	-0.141	-0.338	-0.001
25	A	25	ASP	-1	-0.787	-0.867	1.687	-101.469	-104.440	20.492	-10.523	-6.999	-0.116
26	A	26	PRO	0	-0.037	-0.030	3.859	1.955	2.107	-0.001	-0.027	-0.125	0.000
27	A	27	LEU	0	-0.004	0.008	5.616	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.013	-0.009	8.491	2.154	2.154	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.008	0.007	11.961	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.028	-0.002	11.161	1.388	1.388	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.015	-0.007	13.172	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.016	0.025	11.507	-1.823	-1.823	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.023	-0.018	13.498	0.973	0.973	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.019	-0.009	15.404	1.189	1.189	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	0.002	13.211	-1.626	-1.626	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.942	0.977	15.430	16.486	16.486	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.023	0.011	13.397	-0.849	-0.849	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.035	-0.022	17.392	1.174	1.174	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	0.002	19.300	-0.501	-0.501	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.027	0.016	20.743	-0.191	-0.191	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.895	0.967	23.611	11.401	11.401	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.018	0.004	27.388	0.222	0.222	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.019	-0.025	26.472	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.854	-0.921	25.118	-11.578	-11.578	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.031	-0.006	20.911	0.141	0.141	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.023	-0.008	23.347	0.333	0.333	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.020	-0.011	21.357	-0.578	-0.578	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.029	-0.024	20.599	0.682	0.682	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.002	0.005	17.777	0.444	0.444	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.006	20.049	-0.539	-0.539	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.766	0.846	15.434	17.741	17.741	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.771	-0.895	18.591	-13.727	-13.727	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.019	-0.012	20.915	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.051	-0.018	22.879	0.433	0.433	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.001	-0.003	22.801	0.452	0.452	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.772	-0.855	20.604	-15.502	-15.502	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.817	0.899	22.885	12.882	12.882	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.002	0.017	24.073	-0.427	-0.427	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.028	-0.023	24.429	0.508	0.508	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.008	-0.013	26.757	0.548	0.548	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.043	0.015	28.505	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.923	0.971	27.556	10.854	10.854	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.028	-0.002	24.603	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.005	0.006	27.502	-0.287	-0.287	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.003	-0.001	29.282	0.220	0.220	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.744	0.871	27.388	10.910	10.910	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.013	21.025	-0.292	-0.292	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.045	-0.028	19.871	0.609	0.609	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.030	0.017	15.887	-0.481	-0.481	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.007	0.012	14.580	1.063	1.063	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.049	0.011	15.484	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.905	0.966	16.102	14.553	14.553	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.045	0.025	10.959	0.668	0.668	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.005	-0.005	10.983	-0.867	-0.867	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.064	0.030	7.543	-1.596	-1.596	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.886	-0.918	7.718	-26.810	-26.810	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.024	-0.027	10.154	2.337	2.337	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.001	-0.014	12.275	0.419	0.419	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.024	13.761	1.154	1.154	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.031	-0.019	17.029	0.555	0.555	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.022	-0.004	20.218	0.423	0.423	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.051	0.019	23.342	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.037	-0.021	26.810	0.235	0.235	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.011	0.008	24.164	0.162	0.162	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.910	-0.958	28.223	-9.480	-9.480	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.047	-0.038	28.850	-0.293	-0.293	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.876	-0.932	29.521	-9.737	-9.737	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.825	-0.881	25.185	-11.570	-11.570	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.883	0.948	24.581	9.777	9.777	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.005	0.001	23.251	0.218	0.218	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.044	0.031	18.554	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.061	-0.056	17.550	0.616	0.616	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.003	0.004	14.415	-0.884	-0.884	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.859	-0.946	11.887	-19.093	-19.093	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.025	-0.013	9.833	0.926	0.926	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.003	0.004	11.941	-0.436	-0.436	0.000	0.000	0.000	0.000
97	A	98	TRP	0	-0.015	-0.024	7.477	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.022	-0.041	13.292	0.758	0.758	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.024	-0.020	15.923	-0.877	-0.877	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.002	-0.012	17.929	0.507	0.507	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.908	-0.935	21.062	-14.344	-14.344	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.027	0.020	21.183	0.424	0.424	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.014	0.009	17.361	0.509	0.509	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.031	0.013	16.235	0.107	0.107	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.042	-0.004	10.432	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.030	0.006	12.483	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.863	0.930	7.450	29.912	29.912	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.844	-0.928	10.322	-20.624	-20.624	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.873	0.948	6.678	34.897	34.897	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.005	0.009	11.295	0.687	0.687	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.044	-0.019	13.944	-0.214	-0.214	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.911	-0.969	15.509	-12.777	-12.777	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.034	-0.002	19.137	-0.244	-0.244	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.941	0.965	20.330	14.471	14.471	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.016	0.000	24.054	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.003	0.003	26.857	0.343	0.343	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.954	0.977	29.171	8.891	8.891	0.000	0.000	0.000	0.000

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