FMO DATABASE

FMODB ID: KG9G3

Calculation Name: 2OMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OMO

Chain ID: A

ChEMBL ID:

UniProt ID: Q82WP3

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-823453.962984
FMO2-HF: Nuclear repulsion	780538.838381
FMO2-HF: Total energy	-42915.124604
FMO2-MP2: Total energy	-43039.943626

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:-6:ASN)

Summations of interaction energy for fragment #1(A:-6:ASN)

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.
-12.687	-11.664	8.96	-4.532	-5.452	0.038

Interaction energy analysis for fragmet #1(A:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.023

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	-4	TYR	0	-0.017	0.015	1.895	-12.021	-11.101	8.931	-4.715	-5.136	0.037
4	A	-3	PHE	0	0.008	0.003	3.576	-0.202	-0.099	0.029	0.183	-0.316	0.001
5	A	-2	GLN	0	-0.023	-0.019	6.241	-0.228	-0.228	0.000	0.000	0.000	0.000
6	A	-1	GLY	0	-0.011	0.001	8.127	0.129	0.129	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.016	-0.014	10.781	-0.267	-0.267	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.014	-0.005	14.388	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.036	-0.011	13.372	0.120	0.120	0.000	0.000	0.000	0.000
10	A	3	VAL	0	0.044	0.015	15.387	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	4	THR	0	-0.045	-0.018	16.465	0.071	0.071	0.000	0.000	0.000	0.000
12	A	5	ILE	0	0.015	0.012	18.900	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	6	VAL	0	-0.027	-0.018	21.070	0.021	0.021	0.000	0.000	0.000	0.000
14	A	7	TYR	0	0.008	0.003	20.638	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	8	ALA	0	0.006	-0.015	26.048	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	9	SER	0	0.018	0.022	29.652	0.006	0.006	0.000	0.000	0.000	0.000
17	A	10	VAL	0	-0.051	-0.004	32.447	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.886	0.924	35.743	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	12	THR	0	0.058	0.011	39.179	0.001	0.001	0.000	0.000	0.000	0.000
20	A	13	ASP	-1	-0.897	-0.937	41.298	0.113	0.113	0.000	0.000	0.000	0.000
21	A	14	LYS	1	0.880	0.938	40.155	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	15	THR	0	0.036	0.021	38.196	0.001	0.001	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-0.852	-0.930	39.150	0.141	0.141	0.000	0.000	0.000	0.000
24	A	17	ALA	0	0.048	0.033	41.202	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	18	PHE	0	0.024	0.000	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	19	LYS	1	0.887	0.953	36.579	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.953	-0.960	37.529	0.097	0.097	0.000	0.000	0.000	0.000
28	A	21	ALA	0	0.035	0.010	37.126	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	22	THR	0	-0.017	-0.031	31.910	0.000	0.000	0.000	0.000	0.000	0.000
30	A	23	ARG	1	0.907	0.969	33.912	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	24	MET	0	-0.008	0.000	35.817	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	25	ASN	0	0.017	0.003	29.560	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	26	HIS	0	-0.018	-0.019	30.803	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	27	GLU	-1	-0.880	-0.949	32.152	0.099	0.099	0.000	0.000	0.000	0.000
35	A	28	GLN	0	-0.038	-0.019	33.565	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	29	SER	0	0.009	-0.003	28.176	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	30	ILE	0	-0.046	-0.014	28.684	0.000	0.000	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.892	0.961	30.163	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	32	GLU	-1	-0.764	-0.845	26.460	0.096	0.096	0.000	0.000	0.000	0.000
40	A	33	PRO	0	0.049	0.017	26.346	0.012	0.012	0.000	0.000	0.000	0.000
41	A	34	GLY	0	0.001	0.000	23.348	0.002	0.002	0.000	0.000	0.000	0.000
42	A	35	ASN	0	-0.004	0.002	22.845	0.031	0.031	0.000	0.000	0.000	0.000
43	A	36	MET	0	-0.089	-0.047	20.821	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.936	0.966	22.522	-0.303	-0.303	0.000	0.000	0.000	0.000
45	A	38	PHE	0	0.065	0.031	24.769	0.006	0.006	0.000	0.000	0.000	0.000
46	A	39	ASP	-1	-0.887	-0.913	26.626	0.256	0.256	0.000	0.000	0.000	0.000
47	A	40	ILE	0	-0.022	-0.019	27.970	0.014	0.014	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.014	-0.011	26.626	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	42	GLN	0	-0.030	-0.024	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.029	-0.007	31.267	0.008	0.008	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.011	-0.008	32.614	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.896	-0.939	33.830	0.248	0.248	0.000	0.000	0.000	0.000
53	A	46	ASP	-1	-0.884	-0.942	34.335	0.201	0.201	0.000	0.000	0.000	0.000
54	A	47	PRO	0	0.028	0.021	35.006	0.009	0.009	0.000	0.000	0.000	0.000
55	A	48	THR	0	-0.023	-0.023	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.872	0.953	30.995	-0.244	-0.244	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.043	0.006	30.917	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	51	VAL	0	-0.017	-0.015	24.869	0.020	0.020	0.000	0.000	0.000	0.000
59	A	52	LEU	0	-0.012	0.010	26.297	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	53	TYR	0	-0.003	-0.005	19.548	0.027	0.027	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.908	-0.960	22.242	0.216	0.216	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.020	-0.010	19.887	0.039	0.039	0.000	0.000	0.000	0.000
63	A	56	TYR	0	0.006	-0.019	19.245	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	57	LYS	1	0.953	0.963	18.403	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.009	-0.006	16.450	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.950	0.958	10.446	0.021	0.021	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.946	0.965	13.900	0.242	0.242	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.763	-0.857	19.122	0.039	0.039	0.000	0.000	0.000	0.000
69	A	62	ALA	0	-0.006	-0.005	18.566	0.009	0.009	0.000	0.000	0.000	0.000
70	A	63	ALA	0	-0.098	-0.057	19.374	0.005	0.005	0.000	0.000	0.000	0.000
71	A	64	ALA	0	0.077	0.038	21.120	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	65	HIS	1	0.874	0.936	23.962	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	66	LYS	1	0.883	0.927	22.016	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.925	-0.957	26.221	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.060	-0.009	28.460	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	69	ALA	0	0.073	0.018	30.881	0.005	0.005	0.000	0.000	0.000	0.000
77	A	70	HIS	0	-0.002	0.003	29.975	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	71	TYR	0	-0.005	0.004	27.265	0.010	0.010	0.000	0.000	0.000	0.000
79	A	72	LEU	0	-0.001	-0.003	30.480	0.008	0.008	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.030	0.014	32.875	0.000	0.000	0.000	0.000	0.000	0.000
81	A	74	TRP	0	-0.045	-0.012	29.166	0.006	0.006	0.000	0.000	0.000	0.000
82	A	75	ARG	1	0.819	0.902	29.884	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	76	ASP	-1	-0.850	-0.931	32.670	0.073	0.073	0.000	0.000	0.000	0.000
84	A	77	THR	0	-0.056	-0.031	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	78	VAL	0	-0.043	-0.024	32.969	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	ALA	0	0.007	0.019	34.563	0.009	0.009	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.859	-0.926	35.595	0.101	0.101	0.000	0.000	0.000	0.000
88	A	81	TRP	0	-0.040	-0.039	37.523	0.003	0.003	0.000	0.000	0.000	0.000
89	A	82	MET	0	-0.028	0.021	32.573	0.017	0.017	0.000	0.000	0.000	0.000
90	A	83	ALA	0	-0.011	-0.021	34.775	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.915	-0.960	30.501	0.255	0.255	0.000	0.000	0.000	0.000
92	A	85	PRO	0	-0.028	-0.015	28.338	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	86	ARG	1	0.933	0.965	26.912	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	87	LYS	1	0.954	0.988	18.515	-0.514	-0.514	0.000	0.000	0.000	0.000
95	A	88	GLY	0	0.010	0.016	21.276	0.002	0.002	0.000	0.000	0.000	0.000
96	A	89	VAL	0	-0.078	-0.049	16.158	0.008	0.008	0.000	0.000	0.000	0.000
97	A	90	ILE	0	0.000	0.006	12.866	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	91	TYR	0	0.027	0.006	12.684	0.148	0.148	0.000	0.000	0.000	0.000
99	A	92	GLY	0	-0.006	0.002	10.928	-0.180	-0.180	0.000	0.000	0.000	0.000
100	A	93	GLY	0	-0.027	-0.013	11.937	0.130	0.130	0.000	0.000	0.000	0.000
101	A	94	LEU	0	0.050	0.019	9.737	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	95	TYR	0	0.018	0.008	13.338	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	96	PRO	0	-0.004	-0.008	17.101	0.017	0.017	0.000	0.000	0.000	0.000
104	A	97	THR	0	0.033	0.007	15.848	0.023	0.023	0.000	0.000	0.000	0.000
105	A	98	GLY	0	-0.027	0.005	17.854	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ASN)