FMO DATABASE

FMODB ID: LL5N9

Calculation Name: 3KIK-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KIK

Chain ID: B

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	94
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-600025.656519
FMO2-HF: Nuclear repulsion	562748.624624
FMO2-HF: Total energy	-37277.031896
FMO2-MP2: Total energy	-37386.154863

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(B:3:ACE )

Summations of interaction energy for fragment #1(B:3: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.
1.131	2.436	-0.007	-0.619	-0.679	-0.002

Interaction energy analysis for fragmet #1(B:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.028

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	B	5	THR	0	0.061	0.027	3.807	0.891	2.089	-0.007	-0.583	-0.608	-0.002
4	B	6	ALA	0	-0.043	-0.021	4.153	0.130	0.242	0.000	-0.018	-0.094	0.000
5	B	7	GLN	0	0.019	0.002	4.706	-0.169	-0.174	0.000	-0.018	0.023	0.000
6	B	8	LEU	0	0.056	0.025	6.433	0.278	0.278	0.000	0.000	0.000	0.000
7	B	9	LYS	1	0.953	0.970	8.881	0.212	0.212	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.014	0.002	9.747	0.086	0.086	0.000	0.000	0.000	0.000
9	B	11	GLN	0	-0.004	0.000	9.959	0.060	0.060	0.000	0.000	0.000	0.000
10	B	12	ILE	0	0.027	0.024	12.462	0.056	0.056	0.000	0.000	0.000	0.000
11	B	13	GLN	0	-0.021	-0.019	14.405	0.039	0.039	0.000	0.000	0.000	0.000
12	B	14	GLN	0	-0.015	-0.006	13.862	0.006	0.006	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.101	0.052	16.637	0.017	0.017	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.041	-0.005	18.298	0.026	0.026	0.000	0.000	0.000	0.000
15	B	17	VAL	0	-0.083	-0.057	19.652	0.021	0.021	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.986	-0.986	19.866	-0.189	-0.189	0.000	0.000	0.000	0.000
17	B	19	SER	0	-0.047	-0.019	22.453	0.013	0.013	0.000	0.000	0.000	0.000
18	B	20	GLY	0	0.032	0.026	24.330	0.010	0.010	0.000	0.000	0.000	0.000
19	B	21	ASN	0	0.053	0.019	23.902	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	TYR	0	0.004	-0.007	21.155	0.011	0.011	0.000	0.000	0.000	0.000
21	B	23	GLU	-1	-0.939	-0.982	24.089	-0.054	-0.054	0.000	0.000	0.000	0.000
22	B	24	LEU	0	0.003	0.008	27.646	0.008	0.008	0.000	0.000	0.000	0.000
23	B	25	ILE	0	0.005	0.020	23.114	0.006	0.006	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.054	-0.025	25.818	0.011	0.011	0.000	0.000	0.000	0.000
25	B	27	ASN	0	-0.005	-0.022	27.354	0.010	0.010	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.844	-0.912	30.304	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	29	LEU	0	0.013	0.007	25.854	0.005	0.005	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.950	0.963	29.812	0.028	0.028	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.010	0.002	32.050	0.004	0.004	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.873	0.932	32.516	0.037	0.037	0.000	0.000	0.000	0.000
31	B	33	LEU	0	0.024	0.011	29.477	0.003	0.003	0.000	0.000	0.000	0.000
32	B	34	LEU	0	-0.050	-0.030	34.039	0.003	0.003	0.000	0.000	0.000	0.000
33	B	35	GLN	0	-0.056	-0.026	37.060	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	GLU	-1	-0.833	-0.901	34.309	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.001	0.006	38.421	0.002	0.002	0.000	0.000	0.000	0.000
36	B	38	TRP	0	-0.023	-0.009	29.744	0.001	0.001	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.011	-0.014	34.088	0.003	0.003	0.000	0.000	0.000	0.000
38	B	40	ASP	-1	-0.942	-0.973	35.935	0.003	0.003	0.000	0.000	0.000	0.000
39	B	41	LYS	1	1.019	1.016	36.751	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.015	0.012	32.508	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	LYS	1	0.894	0.957	35.439	0.003	0.003	0.000	0.000	0.000	0.000
42	B	44	ASP	-1	-0.907	-0.949	38.136	0.009	0.009	0.000	0.000	0.000	0.000
43	B	45	LEU	0	-0.041	-0.016	33.138	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	THR	0	0.003	-0.020	35.289	0.003	0.003	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.942	0.951	36.865	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	48	SER	0	-0.006	0.003	39.354	0.001	0.001	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.880	-0.963	34.767	0.034	0.034	0.000	0.000	0.000	0.000
48	B	50	MET	0	-0.105	-0.040	37.753	0.002	0.002	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.043	-0.017	39.316	0.001	0.001	0.000	0.000	0.000	0.000
50	B	52	ILE	0	-0.047	0.000	38.148	0.000	0.000	0.000	0.000	0.000	0.000
51	B	53	ASN	0	-0.034	-0.008	34.892	0.003	0.003	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.907	-0.948	39.279	0.037	0.037	0.000	0.000	0.000	0.000
53	B	55	SER	0	-0.056	-0.035	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	56	THR	0	0.036	0.015	38.030	0.000	0.000	0.000	0.000	0.000	0.000
55	B	57	ASN	0	-0.017	-0.001	34.133	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	58	PHE	0	0.047	0.008	28.549	0.001	0.001	0.000	0.000	0.000	0.000
57	B	59	THR	0	0.021	-0.003	27.284	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	60	GLN	0	0.005	0.004	29.097	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	ILE	0	0.049	0.061	31.382	0.002	0.002	0.000	0.000	0.000	0.000
60	B	62	LEU	0	-0.005	-0.003	26.357	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.059	-0.047	27.176	0.002	0.002	0.000	0.000	0.000	0.000
62	B	64	THR	0	-0.007	-0.008	28.047	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	VAL	0	0.005	-0.002	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.927	-0.966	23.269	0.046	0.046	0.000	0.000	0.000	0.000
65	B	67	PRO	0	-0.018	-0.012	26.067	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	68	LYS	1	0.939	0.971	27.104	-0.041	-0.041	0.000	0.000	0.000	0.000
67	B	69	ALA	0	0.002	0.011	29.017	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	70	LEU	0	-0.021	-0.022	23.057	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.954	-0.979	27.180	0.021	0.021	0.000	0.000	0.000	0.000
70	B	72	MET	0	-0.063	-0.017	29.174	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.101	-0.037	27.980	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	74	SER	0	0.026	0.025	30.874	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	ASP	-1	-0.833	-0.921	30.931	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	76	SER	0	-0.050	-0.035	30.917	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	77	THR	0	-0.024	-0.022	30.134	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	78	ARG	1	0.962	0.988	23.292	0.001	0.001	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.915	-0.961	26.835	-0.037	-0.037	0.000	0.000	0.000	0.000
78	B	80	THR	0	-0.082	-0.055	28.260	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	81	VAL	0	0.031	0.019	25.314	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	82	LEU	0	0.000	0.002	21.932	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	83	LYS	1	0.871	0.946	24.101	0.043	0.043	0.000	0.000	0.000	0.000
82	B	84	GLN	0	0.082	0.042	26.409	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.036	-0.019	20.132	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	86	ARG	1	0.928	0.953	21.873	0.066	0.066	0.000	0.000	0.000	0.000
85	B	87	GLU	-1	-0.876	-0.945	22.930	-0.086	-0.086	0.000	0.000	0.000	0.000
86	B	88	PHE	0	0.015	0.018	19.152	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.078	-0.047	17.386	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	90	GLU	-1	-0.961	-0.996	20.691	-0.126	-0.126	0.000	0.000	0.000	0.000
89	B	91	GLU	-1	-0.942	-0.972	23.324	-0.118	-0.118	0.000	0.000	0.000	0.000
90	B	92	ILE	0	-0.081	-0.016	17.912	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	93	VAL	0	-0.140	-0.061	19.959	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	94	ASP	-1	-0.791	-0.874	22.470	-0.135	-0.135	0.000	0.000	0.000	0.000
93	B	95	THR	0	-0.163	-0.085	24.725	0.006	0.006	0.000	0.000	0.000	0.000
94	B	96	NME	0	-0.023	-0.016	27.206	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ACE )