FMO DATABASE

FMODB ID: 531MZ

Calculation Name: 4AJ5-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: K

ChEMBL ID:

UniProt ID: Q96BD8

Base Structure: X-ray

Registration Date: 2023-06-20

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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-614989.440585
FMO2-HF: Nuclear repulsion	568378.95817
FMO2-HF: Total energy	-46610.482415
FMO2-MP2: Total energy	-46744.57098

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(K:1:MET)

Summations of interaction energy for fragment #1(K:1: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.
-1.871	2.238	0.998	-1.892	-3.216	-0.006

Interaction energy analysis for fragmet #1(K:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.035

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	K	3	ALA	0	0.043	0.030	2.691	-3.047	-0.596	0.115	-1.034	-1.533	-0.003
4	K	4	GLU	-1	-0.853	-0.921	2.512	-1.762	-0.762	0.878	-0.608	-1.270	-0.003
5	K	5	VAL	0	-0.001	-0.020	3.748	1.056	1.714	0.005	-0.250	-0.413	0.000
6	K	6	ASP	-1	-0.835	-0.914	5.814	-0.357	-0.357	0.000	0.000	0.000	0.000
7	K	7	LYS	1	0.766	0.879	7.243	1.763	1.763	0.000	0.000	0.000	0.000
8	K	8	LEU	0	-0.029	-0.011	7.968	0.287	0.287	0.000	0.000	0.000	0.000
9	K	9	GLU	-1	-0.895	-0.957	9.709	-0.141	-0.141	0.000	0.000	0.000	0.000
10	K	10	LEU	0	0.021	0.020	11.381	0.109	0.109	0.000	0.000	0.000	0.000
11	K	11	MET	0	-0.084	-0.057	11.937	0.082	0.082	0.000	0.000	0.000	0.000
12	K	12	PHE	0	-0.007	-0.007	12.196	0.078	0.078	0.000	0.000	0.000	0.000
13	K	13	GLN	0	0.026	0.023	15.486	0.043	0.043	0.000	0.000	0.000	0.000
14	K	14	LYS	1	0.778	0.887	17.301	0.257	0.257	0.000	0.000	0.000	0.000
15	K	15	ALA	0	0.026	0.002	18.430	0.032	0.032	0.000	0.000	0.000	0.000
16	K	16	GLU	-1	-0.937	-0.962	19.998	-0.101	-0.101	0.000	0.000	0.000	0.000
17	K	17	SER	0	-0.006	-0.010	21.876	0.014	0.014	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.849	-0.907	22.042	-0.191	-0.191	0.000	0.000	0.000	0.000
19	K	19	LEU	0	-0.064	-0.038	23.368	0.016	0.016	0.000	0.000	0.000	0.000
20	K	20	ASP	-1	-0.859	-0.936	25.869	-0.081	-0.081	0.000	0.000	0.000	0.000
21	K	21	TYR	0	-0.063	-0.023	27.523	0.011	0.011	0.000	0.000	0.000	0.000
22	K	22	ILE	0	-0.017	-0.015	27.724	0.009	0.009	0.000	0.000	0.000	0.000
23	K	23	GLN	0	-0.028	-0.021	30.467	0.006	0.006	0.000	0.000	0.000	0.000
24	K	24	TYR	0	0.002	0.002	31.815	0.007	0.007	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.833	0.895	33.496	0.084	0.084	0.000	0.000	0.000	0.000
26	K	26	LEU	0	-0.001	0.015	34.031	0.006	0.006	0.000	0.000	0.000	0.000
27	K	27	GLU	-1	-0.845	-0.916	35.405	-0.043	-0.043	0.000	0.000	0.000	0.000
28	K	28	TYR	0	-0.047	-0.020	37.868	0.004	0.004	0.000	0.000	0.000	0.000
29	K	29	GLU	-1	-0.856	-0.927	38.078	-0.062	-0.062	0.000	0.000	0.000	0.000
30	K	30	ILE	0	-0.040	-0.023	41.039	0.004	0.004	0.000	0.000	0.000	0.000
31	K	31	LYS	1	0.836	0.907	38.685	0.046	0.046	0.000	0.000	0.000	0.000
32	K	32	THR	0	-0.013	0.010	43.529	0.001	0.001	0.000	0.000	0.000	0.000
33	K	33	ASN	0	-0.067	-0.019	45.431	0.002	0.002	0.000	0.000	0.000	0.000
34	K	34	HIS	0	0.013	0.023	47.758	0.000	0.000	0.000	0.000	0.000	0.000
35	K	35	PRO	0	-0.001	0.005	46.128	0.000	0.000	0.000	0.000	0.000	0.000
36	K	36	ASP	-1	-0.696	-0.849	46.702	-0.019	-0.019	0.000	0.000	0.000	0.000
37	K	37	SER	0	-0.079	-0.063	48.642	0.001	0.001	0.000	0.000	0.000	0.000
38	K	38	ALA	0	-0.062	-0.017	51.356	0.001	0.001	0.000	0.000	0.000	0.000
39	K	39	SER	0	0.001	-0.017	51.877	0.000	0.000	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.930	-0.954	52.543	-0.020	-0.020	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.819	0.906	47.664	0.017	0.017	0.000	0.000	0.000	0.000
42	K	42	ASN	0	-0.061	-0.046	48.779	0.001	0.001	0.000	0.000	0.000	0.000
43	K	43	PRO	0	0.094	0.037	45.977	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	44	VAL	0	0.019	0.023	45.208	0.002	0.002	0.000	0.000	0.000	0.000
45	K	45	THR	0	0.013	-0.004	47.848	0.002	0.002	0.000	0.000	0.000	0.000
46	K	46	LEU	0	0.038	0.033	51.062	0.001	0.001	0.000	0.000	0.000	0.000
47	K	47	LEU	0	0.032	0.015	47.021	0.001	0.001	0.000	0.000	0.000	0.000
48	K	48	LYS	1	0.939	0.969	50.717	0.005	0.005	0.000	0.000	0.000	0.000
49	K	49	GLU	-1	-0.854	-0.936	53.064	-0.011	-0.011	0.000	0.000	0.000	0.000
50	K	50	LEU	0	-0.016	-0.008	53.375	0.001	0.001	0.000	0.000	0.000	0.000
51	K	51	SER	0	-0.029	-0.025	53.365	0.001	0.001	0.000	0.000	0.000	0.000
52	K	52	VAL	0	-0.021	0.001	55.809	0.001	0.001	0.000	0.000	0.000	0.000
53	K	53	ILE	0	0.014	0.003	58.872	0.001	0.001	0.000	0.000	0.000	0.000
54	K	54	LYS	1	0.929	0.972	57.154	0.004	0.004	0.000	0.000	0.000	0.000
55	K	55	SER	0	0.063	0.030	59.329	0.001	0.001	0.000	0.000	0.000	0.000
56	K	56	ARG	1	0.935	0.978	60.977	0.005	0.005	0.000	0.000	0.000	0.000
57	K	57	TYR	0	0.024	0.013	63.120	0.000	0.000	0.000	0.000	0.000	0.000
58	K	58	GLN	0	0.037	0.022	60.969	0.000	0.000	0.000	0.000	0.000	0.000
59	K	59	THR	0	-0.012	-0.028	64.118	0.001	0.001	0.000	0.000	0.000	0.000
60	K	60	LEU	0	-0.029	-0.019	66.383	0.000	0.000	0.000	0.000	0.000	0.000
61	K	61	TYR	0	0.029	0.026	67.661	0.000	0.000	0.000	0.000	0.000	0.000
62	K	62	ALA	0	0.010	-0.002	67.551	0.000	0.000	0.000	0.000	0.000	0.000
63	K	63	ARG	1	0.950	0.977	69.598	0.001	0.001	0.000	0.000	0.000	0.000
64	K	64	PHE	0	0.002	0.000	72.596	0.000	0.000	0.000	0.000	0.000	0.000
65	K	65	LYS	1	0.930	0.967	71.019	0.001	0.001	0.000	0.000	0.000	0.000
66	K	66	PRO	0	0.044	0.021	73.593	0.000	0.000	0.000	0.000	0.000	0.000
67	K	67	VAL	0	0.074	0.041	76.596	0.000	0.000	0.000	0.000	0.000	0.000
68	K	68	ALA	0	-0.014	-0.013	77.540	0.000	0.000	0.000	0.000	0.000	0.000
69	K	69	VAL	0	-0.054	-0.025	78.397	0.000	0.000	0.000	0.000	0.000	0.000
70	K	70	GLU	-1	-0.893	-0.936	80.256	0.001	0.001	0.000	0.000	0.000	0.000
71	K	71	GLN	0	-0.018	-0.012	82.182	0.000	0.000	0.000	0.000	0.000	0.000
72	K	72	LYS	1	0.896	0.939	79.299	0.001	0.001	0.000	0.000	0.000	0.000
73	K	73	GLU	-1	-0.807	-0.870	84.414	0.001	0.001	0.000	0.000	0.000	0.000
74	K	74	SER	0	0.030	0.001	86.129	0.000	0.000	0.000	0.000	0.000	0.000
75	K	75	LYS	1	0.939	0.968	87.473	0.001	0.001	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.038	0.021	88.958	0.000	0.000	0.000	0.000	0.000	0.000
77	K	77	ARG	1	0.836	0.908	87.013	-0.001	-0.001	0.000	0.000	0.000	0.000
78	K	78	ILE	0	-0.013	-0.002	92.102	0.000	0.000	0.000	0.000	0.000	0.000
79	K	79	CYS	0	-0.047	-0.031	93.218	0.000	0.000	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.051	0.027	94.681	0.000	0.000	0.000	0.000	0.000	0.000
81	K	81	THR	0	0.038	0.008	96.488	0.000	0.000	0.000	0.000	0.000	0.000
82	K	82	VAL	0	0.015	0.034	97.767	0.000	0.000	0.000	0.000	0.000	0.000
83	K	83	LYS	1	0.942	0.972	98.387	0.001	0.001	0.000	0.000	0.000	0.000
84	K	84	LYS	1	0.924	0.960	100.816	-0.001	-0.001	0.000	0.000	0.000	0.000
85	K	85	THR	0	-0.013	-0.031	102.477	0.000	0.000	0.000	0.000	0.000	0.000
86	K	86	MET	0	0.027	0.019	103.418	0.000	0.000	0.000	0.000	0.000	0.000
87	K	87	ASN	0	-0.016	-0.014	103.317	0.000	0.000	0.000	0.000	0.000	0.000
88	K	88	MET	0	-0.029	-0.018	105.729	0.000	0.000	0.000	0.000	0.000	0.000
89	K	89	ILE	0	0.056	0.037	108.048	0.000	0.000	0.000	0.000	0.000	0.000
90	K	90	GLN	0	0.027	0.019	109.045	0.000	0.000	0.000	0.000	0.000	0.000
91	K	91	LYS	1	0.887	0.945	107.453	0.000	0.000	0.000	0.000	0.000	0.000
92	K	92	LEU	0	0.052	0.026	112.836	0.000	0.000	0.000	0.000	0.000	0.000
93	K	93	GLN	0	-0.019	0.023	113.688	0.000	0.000	0.000	0.000	0.000	0.000
94	K	94	LYS	1	0.892	0.937	113.209	0.001	0.001	0.000	0.000	0.000	0.000
95	K	95	GLN	0	-0.048	-0.010	117.070	0.000	0.000	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.023	-0.030	119.169	0.000	0.000	0.000	0.000	0.000	0.000
97	K	97	ASP	-1	-0.907	-0.941	119.992	-0.001	-0.001	0.000	0.000	0.000	0.000
98	K	98	LEU	0	-0.069	-0.040	118.725	0.000	0.000	0.000	0.000	0.000	0.000
99	K	99	GLU	-1	-0.924	-0.983	116.739	-0.001	-0.001	0.000	0.000	0.000	0.000
100	K	100	LEU	0	-0.001	0.015	112.888	0.000	0.000	0.000	0.000	0.000	0.000
101	K	101	SER	0	-0.032	-0.001	112.583	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	PRO	0	-0.011	0.000	107.082	0.000	0.000	0.000	0.000	0.000	0.000
103	K	103	LEU	0	0.009	-0.003	106.482	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	THR	0	0.117	0.046	105.098	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	LYS	1	0.785	0.882	102.022	0.002	0.002	0.000	0.000	0.000	0.000
106	K	106	GLU	-1	-0.775	-0.895	101.919	-0.002	-0.002	0.000	0.000	0.000	0.000
107	K	107	GLU	-1	-0.903	-0.930	103.112	-0.002	-0.002	0.000	0.000	0.000	0.000
108	K	108	LYS	1	0.900	0.926	99.070	0.003	0.003	0.000	0.000	0.000	0.000
109	K	109	THR	0	-0.004	0.001	97.573	0.000	0.000	0.000	0.000	0.000	0.000
110	K	110	ALA	0	-0.046	-0.023	98.588	0.000	0.000	0.000	0.000	0.000	0.000
111	K	111	ALA	0	-0.039	-0.012	98.777	0.000	0.000	0.000	0.000	0.000	0.000
112	K	112	GLU	-1	-0.998	-0.981	94.463	-0.003	-0.003	0.000	0.000	0.000	0.000
113	K	113	GLN	0	0.005	0.001	94.931	0.000	0.000	0.000	0.000	0.000	0.000

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