FMO DATABASE

FMODB ID: 9Y582

Calculation Name: 3KIK-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KIK

Chain ID: A

ChEMBL ID:

UniProt ID: Q03067

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-624408.930763
FMO2-HF: Nuclear repulsion	585977.815751
FMO2-HF: Total energy	-38431.115012
FMO2-MP2: Total energy	-38542.604895

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-0.298	1.019	0.593	-0.779	-1.131	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.021

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	4	ASP	-1	-0.873	-0.929	3.838	-0.181	0.611	-0.004	-0.272	-0.516	0.000
4	A	5	THR	0	0.015	0.008	2.811	-0.366	0.112	0.597	-0.505	-0.570	-0.002
5	A	6	ALA	0	-0.022	-0.006	5.271	0.192	0.239	0.000	-0.002	-0.045	0.000
6	A	7	GLN	0	0.056	0.021	8.045	0.079	0.079	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.010	0.002	7.162	0.046	0.046	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.853	0.921	7.912	-0.406	-0.406	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.030	-0.015	9.953	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.059	0.018	13.226	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.017	0.006	11.527	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.015	-0.010	13.222	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.083	0.036	15.631	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.065	0.043	16.861	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.066	-0.039	15.925	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.046	-0.025	19.249	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.891	-0.937	21.540	0.070	0.070	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.118	-0.054	22.758	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.014	0.013	24.518	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.056	-0.011	19.087	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.066	0.015	21.853	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.907	-0.953	22.961	0.128	0.128	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.039	-0.013	15.767	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.041	0.023	18.209	0.018	0.018	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.022	-0.008	19.664	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.034	-0.044	19.126	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.854	-0.916	12.747	0.391	0.391	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.010	0.003	15.915	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.937	0.963	18.199	-0.159	-0.159	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.021	0.006	14.273	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.935	0.980	11.691	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.035	0.024	15.018	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.058	-0.030	17.214	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.013	0.006	11.241	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.839	-0.892	14.778	0.047	0.047	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.018	0.011	16.455	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.049	-0.026	19.771	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.002	-0.015	21.775	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.946	-0.984	23.123	0.058	0.058	0.000	0.000	0.000	0.000
40	A	41	LYS	1	1.009	1.015	21.819	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.012	0.018	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.911	0.970	25.914	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.880	-0.941	28.843	0.036	0.036	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.025	-0.012	30.368	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.006	-0.014	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.938	0.960	33.337	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.043	-0.023	34.133	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.877	-0.944	36.085	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.077	-0.042	38.393	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.006	-0.007	39.014	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.035	0.013	39.425	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.047	-0.033	42.733	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.920	-0.954	43.893	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.054	-0.009	45.372	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.019	-0.026	42.321	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.027	-0.011	42.716	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.077	0.032	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.032	0.016	39.763	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.033	-0.005	40.767	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.005	0.009	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.006	-0.001	34.535	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.022	-0.009	36.602	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.043	-0.019	37.480	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.029	0.005	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.933	-0.961	32.179	0.034	0.034	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.010	-0.013	31.575	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.957	0.978	31.395	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.004	0.003	28.302	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.026	-0.015	26.755	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.894	-0.942	26.582	0.012	0.012	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.104	-0.044	25.224	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.111	-0.037	20.612	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.005	-0.013	17.494	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.828	-0.932	19.411	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.007	0.012	14.566	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.036	-0.038	15.979	0.022	0.022	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.945	0.973	16.874	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.910	-0.958	18.058	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.104	-0.072	13.464	0.019	0.019	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.010	0.004	16.391	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.009	-0.004	18.505	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.868	0.938	17.242	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.005	0.005	15.298	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.025	-0.006	19.586	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.921	0.963	22.139	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.853	-0.941	19.910	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.018	-0.002	22.928	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.000	-0.035	24.402	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.941	-0.963	25.995	0.020	0.020	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.924	-0.946	25.565	0.046	0.046	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.165	-0.057	28.055	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.100	-0.054	31.306	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.913	-0.951	32.415	0.022	0.022	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.011	-0.022	30.906	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	-1	-1.031	-0.996	32.141	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )