FMO DATABASE

FMODB ID: ZV5KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-585861.14164
FMO2-HF: Nuclear repulsion	547785.697057
FMO2-HF: Total energy	-38075.444583
FMO2-MP2: Total energy	-38188.545451

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.
-6.163	-2.827	3.644	-2.358	-4.62	-0.009

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 : 0.003 / q_NPA : -0.005

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	0.102	0.054	2.775	-5.732	-3.352	0.424	-1.459	-1.345	-0.008
4	A	5	ALA	0	-0.052	-0.010	5.596	0.546	0.546	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.024	-0.019	7.800	-0.228	-0.228	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.012	0.008	8.180	0.130	0.130	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.038	0.019	9.294	0.058	0.058	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.018	-0.012	12.061	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.020	0.011	9.917	0.086	0.086	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.043	0.016	15.132	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.028	-0.016	17.331	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.012	-0.005	16.125	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.035	0.008	19.097	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.796	-0.882	15.863	0.041	0.041	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.039	-0.008	16.263	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.029	-0.025	18.175	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.031	-0.032	20.125	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.008	0.005	15.313	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.008	0.000	19.710	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.853	-0.940	22.308	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.056	-0.018	20.508	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.003	0.000	21.306	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.848	0.931	24.360	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.007	-0.016	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.025	0.025	25.021	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.020	0.013	25.891	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.765	-0.876	28.907	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.843	-0.896	31.603	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.815	0.891	28.545	0.088	0.088	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.024	-0.022	29.634	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.030	-0.004	34.518	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.872	0.960	33.674	0.053	0.053	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.892	0.936	33.232	0.034	0.034	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.004	-0.010	30.235	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.005	-0.003	34.015	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.003	-0.014	30.249	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.020	-0.012	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.978	0.998	26.048	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.032	0.029	20.772	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.025	-0.022	22.076	0.010	0.010	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.015	-0.019	18.769	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.003	0.003	11.748	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.886	0.940	12.738	0.209	0.209	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.018	0.012	8.446	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.011	-0.018	7.456	0.091	0.091	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.011	0.020	2.311	-1.130	-0.417	3.217	-0.864	-3.065	-0.001
47	A	48	VAL	0	0.008	-0.003	5.137	-0.433	-0.394	-0.001	-0.006	-0.031	0.000
48	A	49	ALA	0	0.019	0.008	3.819	0.040	0.244	0.004	-0.029	-0.179	0.000
49	A	50	GLY	0	0.024	0.003	5.699	-0.170	-0.170	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.013	0.011	8.928	0.071	0.071	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.027	-0.016	12.679	0.034	0.034	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.006	-0.019	15.219	0.032	0.032	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.005	-0.005	18.684	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.007	0.000	21.754	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.789	0.897	25.003	0.123	0.123	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.013	-0.015	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.034	-0.025	30.723	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.049	-0.038	33.567	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.043	0.029	36.249	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.896	-0.949	39.873	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.975	-0.976	40.544	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.915	-0.944	37.626	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.060	-0.044	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.003	-0.002	28.927	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.026	0.003	27.061	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.015	0.000	23.950	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.902	0.960	16.537	0.330	0.330	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.015	0.006	18.335	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.005	0.004	8.682	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.043	0.034	12.597	0.060	0.060	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.035	-0.014	7.604	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.018	0.024	5.266	0.183	0.183	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.016	0.010	7.562	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.064	0.015	8.490	0.113	0.113	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.839	-0.922	11.321	-0.484	-0.484	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.046	-0.009	11.621	0.172	0.172	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.820	0.886	13.587	0.392	0.392	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.003	0.016	14.922	0.047	0.047	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.001	-0.013	14.760	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.010	0.000	15.134	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.009	-0.009	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.061	-0.028	17.080	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.001	-0.009	19.287	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.002	-0.004	22.891	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.009	0.006	26.285	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.030	0.001	29.549	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.030	0.028	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.833	0.932	30.178	0.123	0.123	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.130	0.062	34.487	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.922	0.945	34.797	0.077	0.077	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.005	-0.012	34.953	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.805	-0.865	32.187	-0.103	-0.103	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.819	-0.901	28.737	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.100	-0.052	25.070	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.021	-0.005	24.656	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.007	-0.006	17.745	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.003	0.011	21.259	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)