FMO DATABASE

FMODB ID: QVMJY

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	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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-550426.380376
FMO2-HF: Nuclear repulsion	513286.457162
FMO2-HF: Total energy	-37139.923214
FMO2-MP2: Total energy	-37248.231232

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.
-10.803	-11.873	25.469	-7.64	-16.757	-0.053

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 : -0.047 / q_NPA : -0.016

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	0.960	0.975	2.813	-1.889	0.535	0.443	-1.325	-1.542	-0.003
4	B	4	SER	0	0.048	0.018	5.061	0.443	0.633	-0.001	-0.010	-0.178	0.000
5	B	5	GLU	-1	-0.801	-0.890	2.135	-5.079	-4.322	8.696	-5.004	-4.448	-0.048
6	B	6	LEU	0	-0.055	-0.037	2.191	1.607	0.412	9.449	-2.796	-5.458	-0.004
7	B	7	ILE	0	-0.018	-0.009	3.687	2.771	0.401	0.025	2.843	-0.497	-0.002
8	B	8	GLU	-1	-0.888	-0.943	6.234	-0.025	-0.025	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.939	0.978	2.858	-7.726	-8.602	6.857	-1.348	-4.634	0.004
10	B	10	LEU	0	-0.019	-0.011	6.087	-0.489	-0.489	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.032	-0.031	8.234	-0.288	-0.288	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.050	-0.016	9.849	-0.150	-0.150	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.073	-0.037	7.958	0.449	0.449	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.019	-0.011	12.172	-0.202	-0.202	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.062	0.038	14.367	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	16	HIS	0	-0.032	-0.010	17.409	-0.070	-0.070	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.002	-0.005	14.687	-0.040	-0.040	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.023	0.016	16.233	0.038	0.038	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.090	0.034	13.453	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.899	0.952	13.846	0.125	0.125	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.053	0.031	15.958	-0.040	-0.040	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.007	0.003	10.107	-0.050	-0.050	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.946	-0.994	11.271	-0.392	-0.392	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.864	-0.945	12.206	-0.278	-0.278	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.036	0.019	12.605	-0.061	-0.061	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.014	-0.007	6.915	-0.098	-0.098	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.841	0.916	9.946	0.417	0.417	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.895	-0.937	11.842	-0.332	-0.332	0.000	0.000	0.000	0.000
29	B	29	MET	0	0.071	0.029	9.660	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.059	-0.041	7.225	-0.093	-0.093	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.924	-0.956	11.494	-0.471	-0.471	0.000	0.000	0.000	0.000
32	B	32	HIS	0	0.052	0.034	14.825	0.025	0.025	0.000	0.000	0.000	0.000
33	B	33	MET	0	-0.071	-0.034	10.636	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.025	-0.015	14.835	0.020	0.020	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.033	0.019	16.190	0.048	0.048	0.000	0.000	0.000	0.000
36	B	36	THR	0	0.028	-0.004	18.117	0.037	0.037	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.064	-0.042	15.712	0.022	0.022	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.064	-0.026	19.768	0.024	0.024	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.027	-0.006	22.000	0.012	0.012	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.048	-0.011	23.382	0.023	0.023	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.974	-0.970	22.509	-0.176	-0.176	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.914	0.934	20.390	0.149	0.149	0.000	0.000	0.000	0.000
43	B	43	ILE	0	0.031	0.031	14.603	0.010	0.010	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.031	-0.035	17.859	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.041	0.034	12.298	0.025	0.025	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.997	0.986	15.016	0.026	0.026	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.018	0.014	15.372	0.023	0.023	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.053	0.024	7.432	0.037	0.037	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.054	0.009	12.427	-0.040	-0.040	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.076	-0.026	14.463	0.027	0.027	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.045	0.027	10.773	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.018	-0.004	16.890	0.053	0.053	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.058	0.023	19.900	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	54	HIS	0	-0.053	-0.019	22.582	0.028	0.028	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.067	0.026	24.876	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.828	0.921	23.215	0.243	0.243	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.074	0.028	29.132	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.015	0.029	32.057	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.935	0.969	27.716	0.173	0.173	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.009	-0.015	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	61	GLY	0	-0.078	-0.041	32.082	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	ARG	1	0.942	0.956	31.545	0.108	0.108	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.060	0.046	30.712	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	64	PRO	0	-0.018	-0.024	27.010	0.008	0.008	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.958	0.996	28.261	0.132	0.132	0.000	0.000	0.000	0.000
66	B	66	THR	0	-0.021	-0.044	31.135	0.004	0.004	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.002	0.010	33.845	0.006	0.006	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.858	-0.902	35.495	-0.094	-0.094	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.897	0.924	35.195	0.083	0.083	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.005	0.005	32.016	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.831	-0.894	34.414	-0.117	-0.117	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.107	-0.045	29.747	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.790	-0.897	32.885	-0.130	-0.130	0.000	0.000	0.000	0.000
74	B	74	GLY	0	-0.072	-0.022	31.571	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.957	0.972	24.409	0.252	0.252	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.046	0.011	24.639	0.010	0.010	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.065	-0.026	21.474	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.084	0.026	17.082	0.023	0.023	0.000	0.000	0.000	0.000
79	B	79	HIS	0	-0.032	-0.004	18.132	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.057	0.031	11.362	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.952	0.976	15.854	0.202	0.202	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.023	0.015	13.257	0.023	0.023	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.001	-0.001	14.045	0.049	0.049	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.860	0.918	15.613	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.820	-0.904	12.993	0.154	0.154	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.010	0.009	9.255	0.031	0.031	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.851	0.914	12.677	0.125	0.125	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.869	-0.950	15.401	0.019	0.019	0.000	0.000	0.000	0.000
89	B	89	ARG	1	0.889	0.942	10.162	-0.427	-0.427	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.027	0.005	11.378	0.045	0.045	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.049	-0.027	12.712	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.044	0.021	14.622	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.046	-0.002	17.300	0.017	0.017	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.006	-0.006	20.725	-0.015	-0.015	0.000	0.000	0.000	0.000

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