FMO DATABASE

FMODB ID: 5J2JZ

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	OptAll
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	-826312.769934
FMO2-HF: Nuclear repulsion	783396.915447
FMO2-HF: Total energy	-42915.854487
FMO2-MP2: Total energy	-43040.636532

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.
-18.675	-14.13	6.729	-5.154	-6.12	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 : 0.052 / q_NPA : 0.017

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	TYR	0	-0.049	-0.014	2.020	-12.965	-9.098	6.703	-4.842	-5.728	0.040
4	A	-3	PHE	0	0.016	0.008	3.355	-5.490	-4.812	0.026	-0.312	-0.392	-0.002
5	A	-2	GLN	0	0.008	0.001	6.157	0.467	0.467	0.000	0.000	0.000	0.000
6	A	-1	GLY	0	-0.027	-0.009	7.409	0.301	0.301	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.027	-0.014	10.503	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.017	0.012	14.043	0.001	0.001	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.042	-0.009	13.196	0.117	0.117	0.000	0.000	0.000	0.000
10	A	3	VAL	0	0.056	0.017	15.070	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	4	THR	0	-0.089	-0.059	16.149	0.125	0.125	0.000	0.000	0.000	0.000
12	A	5	ILE	0	0.045	0.041	18.748	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	6	VAL	0	-0.025	-0.018	20.909	0.064	0.064	0.000	0.000	0.000	0.000
14	A	7	TYR	0	0.031	0.017	20.155	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	8	ALA	0	-0.016	-0.022	25.459	0.009	0.009	0.000	0.000	0.000	0.000
16	A	9	SER	0	0.030	-0.011	28.999	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	10	VAL	0	-0.058	-0.004	32.184	0.001	0.001	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.862	0.924	35.606	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	12	THR	0	0.052	0.002	39.012	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	13	ASP	-1	-0.857	-0.908	41.081	0.131	0.131	0.000	0.000	0.000	0.000
21	A	14	LYS	1	0.815	0.898	39.711	-0.140	-0.140	0.000	0.000	0.000	0.000
22	A	15	THR	0	0.010	-0.009	38.092	0.002	0.002	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-0.796	-0.881	38.571	0.130	0.130	0.000	0.000	0.000	0.000
24	A	17	ALA	0	0.045	0.031	40.711	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	18	PHE	0	0.035	0.009	31.316	0.001	0.001	0.000	0.000	0.000	0.000
26	A	19	LYS	1	0.816	0.917	36.223	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.947	-0.957	37.160	0.095	0.095	0.000	0.000	0.000	0.000
28	A	21	ALA	0	0.028	0.004	37.214	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	22	THR	0	-0.020	-0.038	31.702	0.006	0.006	0.000	0.000	0.000	0.000
30	A	23	ARG	1	0.833	0.892	33.562	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	24	MET	0	-0.015	0.000	35.525	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	25	ASN	0	0.013	0.005	29.311	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	26	HIS	0	-0.028	-0.020	30.277	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	27	GLU	-1	-0.805	-0.879	31.870	0.073	0.073	0.000	0.000	0.000	0.000
35	A	28	GLN	0	-0.010	-0.006	33.381	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	29	SER	0	0.022	0.001	27.801	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	30	ILE	0	-0.046	-0.014	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.856	0.935	29.903	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	32	GLU	-1	-0.747	-0.812	26.622	0.124	0.124	0.000	0.000	0.000	0.000
40	A	33	PRO	0	0.005	-0.010	26.737	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	34	GLY	0	0.031	0.011	23.200	0.006	0.006	0.000	0.000	0.000	0.000
42	A	35	ASN	0	-0.022	-0.017	22.697	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	36	MET	0	-0.089	-0.047	19.824	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.921	0.966	22.019	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	38	PHE	0	0.050	0.029	24.445	0.014	0.014	0.000	0.000	0.000	0.000
46	A	39	ASP	-1	-0.823	-0.901	26.187	0.140	0.140	0.000	0.000	0.000	0.000
47	A	40	ILE	0	-0.015	-0.004	27.691	0.026	0.026	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.013	-0.004	26.953	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	42	GLN	0	0.026	-0.002	30.845	0.003	0.003	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.043	-0.018	31.255	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.013	0.001	32.592	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.918	-0.950	33.029	0.182	0.182	0.000	0.000	0.000	0.000
53	A	46	ASP	-1	-0.797	-0.866	34.019	0.205	0.205	0.000	0.000	0.000	0.000
54	A	47	PRO	0	0.029	0.021	34.742	0.011	0.011	0.000	0.000	0.000	0.000
55	A	48	THR	0	-0.025	-0.033	35.802	0.001	0.001	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.810	0.903	30.571	-0.240	-0.240	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.007	-0.016	30.685	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	51	VAL	0	-0.030	-0.018	24.731	0.031	0.031	0.000	0.000	0.000	0.000
59	A	52	LEU	0	-0.002	0.021	26.022	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	53	TYR	0	-0.026	-0.018	19.460	0.032	0.032	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.817	-0.907	22.161	0.242	0.242	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.030	-0.018	19.658	0.048	0.048	0.000	0.000	0.000	0.000
63	A	56	TYR	0	-0.024	-0.041	19.088	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	57	LYS	1	0.935	0.967	18.182	0.027	0.027	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.039	-0.047	15.996	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.958	0.967	10.411	-0.569	-0.569	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.946	0.979	15.199	0.134	0.134	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.732	-0.837	19.500	0.029	0.029	0.000	0.000	0.000	0.000
69	A	62	ALA	0	-0.007	-0.002	18.574	0.017	0.017	0.000	0.000	0.000	0.000
70	A	63	ALA	0	-0.069	-0.029	19.841	0.034	0.034	0.000	0.000	0.000	0.000
71	A	64	ALA	0	0.058	0.028	21.565	0.008	0.008	0.000	0.000	0.000	0.000
72	A	65	HIS	1	0.783	0.878	23.969	-0.191	-0.191	0.000	0.000	0.000	0.000
73	A	66	LYS	1	0.902	0.945	22.016	-0.357	-0.357	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.913	-0.952	26.611	0.116	0.116	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.062	-0.026	28.878	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	69	ALA	0	0.057	0.019	31.214	0.010	0.010	0.000	0.000	0.000	0.000
77	A	70	HIS	0	0.007	0.006	30.057	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	71	TYR	0	0.026	0.023	26.694	0.024	0.024	0.000	0.000	0.000	0.000
79	A	72	LEU	0	-0.021	-0.015	30.952	0.014	0.014	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.024	-0.002	32.945	0.003	0.003	0.000	0.000	0.000	0.000
81	A	74	TRP	0	-0.026	-0.014	28.535	0.011	0.011	0.000	0.000	0.000	0.000
82	A	75	ARG	1	0.779	0.846	30.390	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	76	ASP	-1	-0.783	-0.860	32.515	0.184	0.184	0.000	0.000	0.000	0.000
84	A	77	THR	0	-0.043	-0.030	35.913	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	78	VAL	0	-0.024	-0.014	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	79	ALA	0	-0.016	0.001	34.228	0.012	0.012	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.845	-0.930	35.270	0.175	0.175	0.000	0.000	0.000	0.000
88	A	81	TRP	0	-0.018	-0.012	37.185	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	82	MET	0	-0.032	0.020	32.237	0.012	0.012	0.000	0.000	0.000	0.000
90	A	83	ALA	0	-0.010	-0.012	34.509	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.844	-0.895	29.680	0.312	0.312	0.000	0.000	0.000	0.000
92	A	85	PRO	0	-0.020	-0.021	27.792	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	86	ARG	1	0.870	0.946	26.942	-0.241	-0.241	0.000	0.000	0.000	0.000
94	A	87	LYS	1	0.908	0.954	18.335	-0.726	-0.726	0.000	0.000	0.000	0.000
95	A	88	GLY	0	0.025	0.025	20.889	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	89	VAL	0	-0.055	-0.035	15.876	0.083	0.083	0.000	0.000	0.000	0.000
97	A	90	ILE	0	-0.018	0.001	12.806	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	91	TYR	0	0.023	0.000	12.533	0.183	0.183	0.000	0.000	0.000	0.000
99	A	92	GLY	0	0.009	0.007	10.746	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	93	GLY	0	0.010	-0.001	11.805	0.043	0.043	0.000	0.000	0.000	0.000
101	A	94	LEU	0	0.011	0.000	9.370	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	95	TYR	0	-0.003	0.007	12.879	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	96	PRO	0	-0.004	-0.009	16.640	0.065	0.065	0.000	0.000	0.000	0.000
104	A	97	THR	0	0.025	-0.002	15.433	0.029	0.029	0.000	0.000	0.000	0.000
105	A	98	GLY	0	-0.020	0.011	17.159	-0.044	-0.044	0.000	0.000	0.000	0.000

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