FMO DATABASE

FMODB ID: 2N39R

Calculation Name: 2OCT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCT

Chain ID: A

ChEMBL ID:

UniProt ID: P04080

Base Structure: X-ray

Registration Date: 2023-09-23

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-586945.478391
FMO2-HF: Nuclear repulsion	548871.155647
FMO2-HF: Total energy	-38074.322744
FMO2-MP2: Total energy	-38187.560511

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-7.121	-3.415	7.592	-4.951	-6.345	-0.008

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.026

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	GLY	0	0.125	0.104	3.219	-7.121	-2.198	0.345	-3.281	-1.987	-0.010
4	A	5	ALA	0	-0.071	-0.038	5.693	0.442	0.442	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.004	-0.013	7.221	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.013	-0.014	7.877	0.189	0.189	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.025	0.010	8.772	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.035	-0.021	11.817	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.001	0.014	9.516	0.088	0.088	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.026	0.006	14.678	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.016	-0.009	17.103	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.019	0.010	16.028	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.048	0.006	18.790	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.841	-0.917	15.716	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.023	-0.004	16.030	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.033	-0.033	17.972	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.016	0.016	20.049	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.004	0.006	15.002	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.023	-0.013	19.512	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.878	-0.954	22.115	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.042	-0.014	20.754	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.004	0.001	20.450	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.832	0.914	23.672	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.016	-0.013	26.628	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.062	0.048	24.086	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.019	-0.012	25.181	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.801	-0.906	27.855	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.928	-0.957	30.943	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.800	0.918	28.105	0.092	0.092	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.022	-0.017	28.541	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.002	0.008	33.800	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.911	0.968	33.858	0.038	0.038	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.994	0.995	34.265	0.027	0.027	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.039	-0.014	29.547	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.009	-0.008	33.248	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.013	-0.018	30.129	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.006	-0.005	24.303	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.974	1.008	25.868	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.025	0.017	20.631	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.003	-0.010	22.117	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.036	-0.032	18.354	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.003	0.012	11.242	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.931	0.975	12.103	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.012	0.013	8.148	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.020	0.001	6.820	0.148	0.148	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.015	0.023	2.030	-0.422	-1.872	7.248	-1.641	-4.156	0.002
47	A	48	VAL	0	-0.002	-0.007	4.626	-0.291	-0.227	-0.001	-0.015	-0.047	0.000
48	A	49	ALA	0	0.027	0.006	4.167	0.025	0.194	0.000	-0.014	-0.155	0.000
49	A	50	GLY	0	0.012	0.005	6.000	-0.219	-0.219	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.030	0.000	9.089	0.120	0.120	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.001	-0.004	12.791	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.011	0.000	15.448	0.038	0.038	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.003	-0.005	18.716	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.002	-0.007	21.699	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.826	0.899	24.787	0.153	0.153	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.017	-0.013	27.897	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.048	-0.033	30.560	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.067	-0.044	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.045	0.031	35.876	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.861	-0.929	39.501	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.996	-0.994	40.398	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.899	-0.928	37.448	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.059	-0.041	32.836	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.009	-0.010	28.621	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.048	-0.016	26.492	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.011	0.002	23.469	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.910	0.966	17.458	0.349	0.349	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.008	0.004	18.264	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.031	0.015	8.572	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.013	-0.012	12.801	0.063	0.063	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.048	-0.020	7.298	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.029	0.028	4.931	0.199	0.199	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.022	0.006	7.539	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.051	0.006	8.673	0.185	0.185	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.924	-0.962	11.908	-0.620	-0.620	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.041	-0.013	11.305	0.206	0.206	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.946	0.977	13.283	0.385	0.385	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.039	-0.004	14.601	0.055	0.055	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.021	0.001	14.515	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.039	-0.014	14.561	0.052	0.052	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.032	0.013	17.106	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.052	-0.027	16.869	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.030	-0.026	19.062	0.028	0.028	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.008	0.000	22.561	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.024	0.015	25.844	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.045	0.018	28.977	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.009	0.002	32.442	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.846	0.944	29.992	0.148	0.148	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.115	0.063	34.202	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LYS	1	1.015	1.000	34.521	0.096	0.096	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.050	-0.034	34.605	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.811	-0.898	32.166	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.916	-0.952	28.968	-0.157	-0.157	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.075	-0.027	25.174	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.043	0.020	25.202	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.017	-0.012	17.696	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.016	0.012	21.441	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:2:MET)