FMO DATABASE

FMODB ID: 14M1Z

Calculation Name: 3KIK-A-Xray372

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: 2023-06-19

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-620464.909833
FMO2-HF: Nuclear repulsion	582183.99681
FMO2-HF: Total energy	-38280.913023
FMO2-MP2: Total energy	-38391.890381

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-2.17	-0.662	1.87	-1.169	-2.208	0.002

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.037

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	5	THR	0	0.026	0.011	2.058	-1.983	-0.639	1.871	-1.152	-2.063	0.002
4	A	6	ALA	0	-0.024	-0.004	4.680	-0.298	-0.134	-0.001	-0.017	-0.145	0.000
5	A	7	GLN	0	0.037	0.009	8.113	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.015	0.006	6.716	0.053	0.053	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.817	0.892	8.631	-0.560	-0.560	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.025	-0.008	10.249	0.031	0.031	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.039	0.021	13.209	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.002	0.011	11.500	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.029	0.004	14.067	0.114	0.114	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.031	-0.002	16.186	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.046	0.021	16.208	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.052	-0.034	16.513	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.050	-0.028	19.944	0.014	0.014	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.891	-0.939	22.205	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.110	-0.049	23.214	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.013	0.009	24.885	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.060	-0.018	20.423	0.029	0.029	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.075	0.023	22.916	0.016	0.016	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.895	-0.949	24.527	0.111	0.111	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.056	-0.020	16.969	0.039	0.039	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.049	0.028	19.735	0.048	0.048	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.013	0.007	21.291	0.030	0.030	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.040	-0.044	21.074	0.036	0.036	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.740	-0.823	14.377	0.657	0.657	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.007	0.003	17.904	0.069	0.069	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.913	0.950	20.294	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.012	0.003	16.652	0.020	0.020	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.854	0.920	13.282	-0.578	-0.578	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.029	0.017	17.135	0.034	0.034	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.050	-0.023	19.773	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.023	0.001	13.630	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.811	-0.865	17.070	0.576	0.576	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.034	0.012	18.411	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	38	TRP	0	-0.058	-0.036	21.852	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.018	-0.002	23.918	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.861	-0.927	25.347	0.312	0.312	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.937	0.979	21.866	-0.495	-0.495	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.025	0.024	28.205	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.837	0.923	28.363	-0.318	-0.318	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.859	-0.937	31.242	0.240	0.240	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.027	-0.011	32.356	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.004	-0.023	34.116	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.934	0.964	35.212	-0.207	-0.207	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.037	-0.020	36.052	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.780	-0.860	37.881	0.145	0.145	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.071	-0.036	40.410	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.008	-0.006	40.723	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.038	0.006	41.105	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.044	-0.029	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.928	-0.954	45.897	0.106	0.106	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.043	-0.003	47.441	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.013	-0.028	44.613	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.033	-0.017	44.948	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.072	0.030	38.339	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.031	0.013	41.845	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.026	-0.004	42.711	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.008	0.012	39.584	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.015	0.002	36.402	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.025	-0.014	38.451	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.054	-0.045	39.198	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.024	0.008	34.180	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.917	-0.958	33.972	0.158	0.158	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.001	-0.007	33.249	0.010	0.010	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.842	0.903	32.862	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.009	0.004	30.031	0.018	0.018	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.011	-0.007	28.420	0.025	0.025	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.924	-0.956	27.980	0.199	0.199	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.081	-0.029	26.612	0.016	0.016	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.105	-0.038	22.215	0.038	0.038	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.004	-0.027	18.672	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.834	-0.936	20.294	0.334	0.334	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.000	0.010	15.228	0.022	0.022	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.021	-0.016	17.233	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.940	0.964	18.247	-0.268	-0.268	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.923	-0.953	18.596	0.257	0.257	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.095	-0.085	14.147	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.009	0.002	17.303	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.008	0.001	19.740	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.819	0.894	16.763	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.028	-0.011	16.180	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.011	0.001	20.305	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.923	0.967	22.406	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.775	-0.876	20.280	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.004	0.005	23.369	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.002	-0.021	24.854	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.958	-0.981	26.256	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.915	-0.944	25.748	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.138	-0.051	28.759	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.088	-0.047	31.575	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.910	-0.942	32.460	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	95	THR	0	0.027	0.003	30.640	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.092	-0.039	31.550	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)