FMO DATABASE

FMODB ID: 4J68N

Calculation Name: 1OUZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUZ

Chain ID: B

ChEMBL ID:

UniProt ID: P0A6X7

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:

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-549944.400619
FMO2-HF: Nuclear repulsion	512803.487998
FMO2-HF: Total energy	-37140.912621
FMO2-MP2: Total energy	-37249.112143

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-21.015	-13.182	14.915	-6.99	-15.757	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : 0.003

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	B	3	LYS	1	0.886	0.948	2.872	-1.367	1.354	0.336	-1.549	-1.508	-0.002
4	B	4	SER	0	0.028	0.017	5.213	0.819	0.986	-0.001	-0.009	-0.156	0.000
5	B	5	GLU	-1	-0.707	-0.819	2.460	-7.758	-4.223	3.019	-3.022	-3.533	-0.030
6	B	6	LEU	0	-0.053	-0.028	2.499	0.745	2.659	3.438	-1.431	-3.920	-0.005
7	B	7	ILE	0	-0.007	0.004	3.710	1.300	0.596	0.042	1.048	-0.387	-0.001
8	B	8	GLU	-1	-0.880	-0.942	6.218	-0.368	-0.368	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.868	0.930	2.551	-12.824	-12.624	8.081	-2.027	-6.253	-0.003
10	B	10	LEU	0	0.020	0.007	5.998	-0.513	-0.513	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.016	-0.017	8.164	-0.318	-0.318	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.047	-0.023	9.845	-0.191	-0.191	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.065	-0.035	7.583	0.423	0.423	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.010	0.004	11.721	-0.290	-0.290	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.022	0.009	13.995	-0.101	-0.101	0.000	0.000	0.000	0.000
16	B	16	HIS	0	-0.031	-0.014	16.465	-0.122	-0.122	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.011	-0.001	14.483	-0.061	-0.061	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.029	0.015	16.117	0.044	0.044	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.065	0.022	13.344	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.806	0.885	13.668	0.188	0.188	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.052	0.022	15.747	-0.064	-0.064	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.000	0.004	10.110	-0.050	-0.050	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.803	-0.885	11.070	-0.537	-0.537	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.838	-0.917	12.133	-0.414	-0.414	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.020	0.017	12.743	-0.075	-0.075	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.010	-0.010	6.988	-0.116	-0.116	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.804	0.870	9.991	0.449	0.449	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.848	-0.931	12.443	-0.418	-0.418	0.000	0.000	0.000	0.000
29	B	29	MET	0	0.057	0.029	10.301	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.077	-0.053	6.997	-0.108	-0.108	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.904	-0.941	11.536	-0.754	-0.754	0.000	0.000	0.000	0.000
32	B	32	HIS	0	0.010	0.037	15.124	0.016	0.016	0.000	0.000	0.000	0.000
33	B	33	MET	0	-0.036	-0.015	10.701	0.004	0.004	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.002	0.002	14.831	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.016	-0.018	16.273	0.062	0.062	0.000	0.000	0.000	0.000
36	B	36	THR	0	0.000	-0.009	18.205	0.054	0.054	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.067	-0.046	15.727	0.024	0.024	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.040	-0.020	19.790	0.030	0.030	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.038	-0.008	22.157	0.020	0.020	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.046	-0.012	23.582	0.028	0.028	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.963	-0.964	22.489	-0.208	-0.208	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.904	0.932	20.041	0.160	0.160	0.000	0.000	0.000	0.000
43	B	43	ILE	0	0.033	0.030	14.885	0.029	0.029	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.019	-0.028	17.488	-0.015	-0.015	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.034	0.028	11.769	0.036	0.036	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.966	0.966	14.631	-0.048	-0.048	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.054	0.036	14.754	0.041	0.041	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.061	0.027	6.978	0.046	0.046	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.039	0.000	11.996	-0.044	-0.044	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.061	-0.017	14.494	0.024	0.024	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.035	0.018	10.290	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.029	-0.017	16.507	0.069	0.069	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.079	0.046	19.497	-0.053	-0.053	0.000	0.000	0.000	0.000
54	B	54	HIS	0	-0.029	-0.008	22.267	0.036	0.036	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.076	0.037	24.713	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.787	0.882	23.489	0.329	0.329	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.079	0.037	29.193	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.018	0.029	32.485	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.900	0.947	28.340	0.278	0.278	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.005	-0.025	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	61	GLY	0	-0.057	-0.031	32.532	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	62	ARG	1	0.884	0.923	31.989	0.194	0.194	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.061	0.041	31.094	-0.034	-0.034	0.000	0.000	0.000	0.000
64	B	64	PRO	0	-0.014	-0.017	27.184	0.016	0.016	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.935	0.973	27.527	0.318	0.318	0.000	0.000	0.000	0.000
66	B	66	THR	0	-0.024	-0.054	31.304	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.034	0.031	34.255	0.013	0.013	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.847	-0.876	35.861	-0.190	-0.190	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.815	0.887	35.623	0.157	0.157	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.028	0.013	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.752	-0.835	34.796	-0.189	-0.189	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.083	-0.037	29.658	-0.016	-0.016	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.785	-0.914	33.053	-0.205	-0.205	0.000	0.000	0.000	0.000
74	B	74	GLY	0	-0.072	-0.008	31.656	-0.015	-0.015	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.950	0.971	24.928	0.401	0.401	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.051	0.010	24.671	0.017	0.017	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.063	-0.029	21.499	-0.024	-0.024	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.075	0.032	17.104	0.042	0.042	0.000	0.000	0.000	0.000
79	B	79	HIS	0	-0.024	-0.004	18.069	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.037	0.011	11.566	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.932	0.972	15.985	0.185	0.185	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.042	0.027	13.235	0.031	0.031	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.015	0.009	14.017	0.044	0.044	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.766	0.859	15.313	-0.156	-0.156	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.804	-0.883	12.628	0.443	0.443	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.007	0.011	8.788	0.075	0.075	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.870	0.918	12.173	0.054	0.054	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.812	-0.896	15.045	0.230	0.230	0.000	0.000	0.000	0.000
89	B	89	ARG	1	0.866	0.917	9.019	-0.847	-0.847	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.004	0.017	11.115	0.125	0.125	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.028	-0.008	12.433	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.033	0.007	14.100	0.009	0.009	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.021	0.008	16.779	0.007	0.007	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.058	-0.028	19.469	-0.058	-0.058	0.000	0.000	0.000	0.000

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