FMO DATABASE

FMODB ID: 17MRZ

Calculation Name: 3OMZ-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OMZ

Chain ID: G

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1067232.467086
FMO2-HF: Nuclear repulsion	1017840.917145
FMO2-HF: Total energy	-49391.549941
FMO2-MP2: Total energy	-49536.617588

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(G:12:VAL)

Summations of interaction energy for fragment #1(G:12:VAL)

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.
-13.323	-9.274	12.322	-6.265	-10.108	-0.045

Interaction energy analysis for fragmet #1(G:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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	G	14	ARG	1	0.834	0.891	2.144	-1.824	0.053	2.166	-1.208	-2.836	0.002
4	G	15	GLN	0	-0.005	0.023	4.836	0.022	0.184	-0.001	-0.015	-0.146	0.000
5	G	16	THR	0	-0.047	-0.045	7.481	0.154	0.154	0.000	0.000	0.000	0.000
6	G	17	GLY	0	0.003	0.019	9.897	0.030	0.030	0.000	0.000	0.000	0.000
7	G	18	SER	0	-0.036	-0.005	7.744	0.039	0.039	0.000	0.000	0.000	0.000
8	G	19	SER	0	0.001	-0.021	8.437	-0.031	-0.031	0.000	0.000	0.000	0.000
9	G	20	ALA	0	-0.021	-0.007	3.339	-0.077	0.136	0.013	-0.050	-0.176	0.000
10	G	21	GLU	-1	-0.827	-0.875	3.849	-0.486	-0.370	-0.001	-0.021	-0.094	0.000
11	G	22	ILE	0	-0.003	0.014	3.947	-1.263	-0.784	0.003	-0.125	-0.357	-0.001
12	G	23	THR	0	-0.010	-0.015	5.587	0.416	0.416	0.000	0.000	0.000	0.000
13	G	24	CYS	0	-0.043	0.007	8.197	-0.028	-0.028	0.000	0.000	0.000	0.000
14	G	25	ASP	-1	-0.825	-0.879	10.967	-0.434	-0.434	0.000	0.000	0.000	0.000
15	G	26	LEU	0	0.065	0.022	13.191	0.070	0.070	0.000	0.000	0.000	0.000
16	G	27	ALA	0	0.027	0.010	16.264	0.005	0.005	0.000	0.000	0.000	0.000
17	G	28	GLU	-1	-0.800	-0.880	17.721	-0.165	-0.165	0.000	0.000	0.000	0.000
18	G	29	GLY	0	-0.034	-0.011	16.309	0.005	0.005	0.000	0.000	0.000	0.000
19	G	30	SER	0	-0.029	-0.013	17.231	0.002	0.002	0.000	0.000	0.000	0.000
20	G	31	THR	0	0.045	0.016	19.652	-0.001	-0.001	0.000	0.000	0.000	0.000
21	G	32	GLY	0	0.020	0.034	22.184	-0.001	-0.001	0.000	0.000	0.000	0.000
22	G	33	TYR	0	0.020	0.001	21.859	-0.004	-0.004	0.000	0.000	0.000	0.000
23	G	34	ILE	0	-0.028	-0.005	15.341	0.001	0.001	0.000	0.000	0.000	0.000
24	G	35	HIS	0	-0.045	-0.025	17.692	-0.018	-0.018	0.000	0.000	0.000	0.000
25	G	36	TRP	0	0.039	0.003	8.968	-0.046	-0.046	0.000	0.000	0.000	0.000
26	G	37	TYR	0	-0.016	-0.034	13.180	0.069	0.069	0.000	0.000	0.000	0.000
27	G	38	LEU	0	-0.008	0.007	9.683	-0.147	-0.147	0.000	0.000	0.000	0.000
28	G	39	HIS	0	0.033	0.017	11.553	0.096	0.096	0.000	0.000	0.000	0.000
29	G	40	GLN	0	-0.027	-0.042	11.278	-0.065	-0.065	0.000	0.000	0.000	0.000
30	G	41	GLU	-1	-0.916	-0.951	13.475	-0.092	-0.092	0.000	0.000	0.000	0.000
31	G	42	GLY	0	-0.033	-0.017	15.753	0.023	0.023	0.000	0.000	0.000	0.000
32	G	43	LYN	0	-0.078	-0.050	17.321	0.023	0.023	0.000	0.000	0.000	0.000
33	G	44	ALA	0	0.055	0.042	16.717	-0.049	-0.049	0.000	0.000	0.000	0.000
34	G	45	PRO	0	-0.038	-0.011	15.650	-0.012	-0.012	0.000	0.000	0.000	0.000
35	G	46	GLN	0	0.029	0.019	16.348	0.075	0.075	0.000	0.000	0.000	0.000
36	G	47	ARG	1	0.748	0.851	16.112	0.224	0.224	0.000	0.000	0.000	0.000
37	G	48	LEU	0	0.012	0.007	12.480	0.020	0.020	0.000	0.000	0.000	0.000
38	G	49	LEU	0	-0.002	-0.008	14.890	0.036	0.036	0.000	0.000	0.000	0.000
39	G	50	TYR	0	-0.022	-0.016	17.693	-0.016	-0.016	0.000	0.000	0.000	0.000
40	G	51	TYR	0	-0.019	-0.004	17.490	0.004	0.004	0.000	0.000	0.000	0.000
41	G	52	ASP	-1	-0.812	-0.894	19.427	-0.183	-0.183	0.000	0.000	0.000	0.000
42	G	53	SER	0	-0.024	-0.031	20.752	0.009	0.009	0.000	0.000	0.000	0.000
43	G	54	TYR	0	-0.056	-0.017	21.989	0.012	0.012	0.000	0.000	0.000	0.000
44	G	55	THR	0	-0.054	-0.068	25.325	0.009	0.009	0.000	0.000	0.000	0.000
45	G	56	SER	0	-0.007	0.004	21.349	0.000	0.000	0.000	0.000	0.000	0.000
46	G	57	SER	0	0.005	0.021	21.957	-0.013	-0.013	0.000	0.000	0.000	0.000
47	G	58	VAL	0	0.013	-0.009	18.592	-0.021	-0.021	0.000	0.000	0.000	0.000
48	G	59	VAL	0	-0.035	-0.009	21.036	0.021	0.021	0.000	0.000	0.000	0.000
49	G	60	LEU	0	0.008	-0.002	18.282	-0.026	-0.026	0.000	0.000	0.000	0.000
50	G	61	GLU	-1	-0.738	-0.838	19.708	-0.242	-0.242	0.000	0.000	0.000	0.000
51	G	62	SER	0	-0.014	-0.019	21.690	0.003	0.003	0.000	0.000	0.000	0.000
52	G	63	GLY	0	0.018	0.008	22.120	-0.011	-0.011	0.000	0.000	0.000	0.000
53	G	64	ILE	0	-0.054	-0.011	16.647	-0.016	-0.016	0.000	0.000	0.000	0.000
54	G	65	SER	0	0.021	0.008	17.584	0.013	0.013	0.000	0.000	0.000	0.000
55	G	66	PRO	0	0.004	0.004	18.478	-0.025	-0.025	0.000	0.000	0.000	0.000
56	G	67	GLY	0	-0.009	-0.016	17.897	0.022	0.022	0.000	0.000	0.000	0.000
57	G	68	LYS	1	0.788	0.896	12.057	0.542	0.542	0.000	0.000	0.000	0.000
58	G	69	TYR	0	0.037	-0.017	10.831	-0.026	-0.026	0.000	0.000	0.000	0.000
59	G	70	ASP	-1	-0.749	-0.827	12.938	-0.306	-0.306	0.000	0.000	0.000	0.000
60	G	71	THR	0	-0.007	0.008	12.896	-0.050	-0.050	0.000	0.000	0.000	0.000
61	G	72	TYR	0	-0.055	-0.056	13.116	0.065	0.065	0.000	0.000	0.000	0.000
62	G	73	GLY	0	0.036	0.017	14.961	-0.020	-0.020	0.000	0.000	0.000	0.000
63	G	74	SER	0	-0.040	-0.032	13.678	-0.013	-0.013	0.000	0.000	0.000	0.000
64	G	75	THR	0	0.005	0.001	15.807	0.011	0.011	0.000	0.000	0.000	0.000
65	G	76	ARG	1	0.832	0.902	16.475	0.156	0.156	0.000	0.000	0.000	0.000
66	G	77	LYS	1	0.844	0.919	13.692	0.284	0.284	0.000	0.000	0.000	0.000
67	G	78	ASN	0	0.011	-0.005	14.085	-0.033	-0.033	0.000	0.000	0.000	0.000
68	G	79	LEU	0	0.012	0.025	13.338	-0.016	-0.016	0.000	0.000	0.000	0.000
69	G	80	ARG	1	0.814	0.879	9.090	0.366	0.366	0.000	0.000	0.000	0.000
70	G	81	MET	0	0.019	0.016	9.247	0.061	0.061	0.000	0.000	0.000	0.000
71	G	82	ILE	0	-0.018	-0.006	8.316	-0.177	-0.177	0.000	0.000	0.000	0.000
72	G	83	LEU	0	-0.029	0.000	7.209	0.079	0.079	0.000	0.000	0.000	0.000
73	G	84	ARG	1	0.850	0.909	8.700	0.347	0.347	0.000	0.000	0.000	0.000
74	G	85	ASN	0	0.005	-0.013	11.524	0.025	0.025	0.000	0.000	0.000	0.000
75	G	86	LEU	0	-0.027	-0.001	6.019	-0.047	-0.047	0.000	0.000	0.000	0.000
76	G	87	ILE	0	0.041	0.018	10.101	0.064	0.064	0.000	0.000	0.000	0.000
77	G	88	GLU	-1	-0.779	-0.898	10.714	-0.342	-0.342	0.000	0.000	0.000	0.000
78	G	89	ASN	0	0.003	0.005	11.117	-0.012	-0.012	0.000	0.000	0.000	0.000
79	G	90	ASP	-1	-0.798	-0.861	8.866	-0.671	-0.671	0.000	0.000	0.000	0.000
80	G	91	SER	0	0.002	0.017	7.296	-0.335	-0.335	0.000	0.000	0.000	0.000
81	G	92	GLY	0	0.034	0.032	6.971	0.319	0.319	0.000	0.000	0.000	0.000
82	G	93	VAL	0	-0.054	-0.019	6.415	-0.655	-0.655	0.000	0.000	0.000	0.000
83	G	94	TYR	0	0.014	-0.012	6.385	0.388	0.388	0.000	0.000	0.000	0.000
84	G	95	TYR	0	0.003	-0.002	8.341	-0.083	-0.083	0.000	0.000	0.000	0.000
85	G	97	ALA	0	0.047	0.002	12.985	0.026	0.026	0.000	0.000	0.000	0.000
86	G	98	THR	0	-0.032	-0.019	16.713	0.013	0.013	0.000	0.000	0.000	0.000
87	G	99	TRP	0	-0.006	-0.003	20.136	-0.001	-0.001	0.000	0.000	0.000	0.000
88	G	100	ASP	-1	-0.828	-0.897	23.786	-0.144	-0.144	0.000	0.000	0.000	0.000
89	G	101	GLN	0	-0.007	-0.008	25.028	-0.004	-0.004	0.000	0.000	0.000	0.000
90	G	102	ASN	0	-0.002	-0.008	28.023	-0.001	-0.001	0.000	0.000	0.000	0.000
91	G	103	TYR	0	-0.018	-0.023	27.302	0.001	0.001	0.000	0.000	0.000	0.000
92	G	104	TYR	0	-0.008	0.014	28.891	-0.002	-0.002	0.000	0.000	0.000	0.000
93	G	105	LYS	1	0.903	0.937	24.098	0.146	0.146	0.000	0.000	0.000	0.000
94	G	106	LYS	1	0.872	0.944	20.016	0.255	0.255	0.000	0.000	0.000	0.000
95	G	107	LEU	0	-0.022	0.000	19.373	0.001	0.001	0.000	0.000	0.000	0.000
96	G	108	PHE	0	0.031	-0.010	14.982	-0.016	-0.016	0.000	0.000	0.000	0.000
97	G	109	GLY	0	-0.005	0.003	12.771	0.041	0.041	0.000	0.000	0.000	0.000
98	G	110	SER	0	-0.059	-0.068	10.286	-0.032	-0.032	0.000	0.000	0.000	0.000
99	G	111	GLY	0	0.029	0.021	8.535	0.040	0.040	0.000	0.000	0.000	0.000
100	G	112	THR	0	-0.079	-0.051	2.394	-0.261	-0.552	2.003	-0.417	-1.296	0.000
101	G	113	SER	0	0.023	0.023	3.730	-0.120	0.360	0.001	-0.209	-0.272	0.000
102	G	114	LEU	0	-0.031	-0.009	1.969	-10.811	-10.346	8.130	-4.167	-4.428	-0.046
103	G	115	VAL	0	0.044	0.016	3.590	1.455	2.003	0.008	-0.053	-0.503	0.000
104	G	167	TYR	0	0.000	0.018	32.720	0.001	0.001	0.000	0.000	0.000	0.000
105	G	168	TYR	0	-0.056	-0.043	30.561	0.007	0.007	0.000	0.000	0.000	0.000
106	G	169	ILE	0	-0.009	-0.014	28.867	-0.005	-0.005	0.000	0.000	0.000	0.000
107	G	170	PHE	0	-0.036	-0.014	25.094	0.003	0.003	0.000	0.000	0.000	0.000
108	G	171	TRP	0	0.034	0.025	22.210	-0.003	-0.003	0.000	0.000	0.000	0.000
109	G	227	ALA	0	0.006	0.002	23.120	-0.004	-0.004	0.000	0.000	0.000	0.000
110	G	228	LEU	0	-0.013	-0.010	25.226	0.008	0.008	0.000	0.000	0.000	0.000
111	G	229	GLY	0	0.059	0.006	26.326	-0.021	-0.021	0.000	0.000	0.000	0.000
112	G	230	GLU	-1	-0.913	-0.950	28.263	-0.124	-0.124	0.000	0.000	0.000	0.000
113	G	231	SER	0	-0.015	-0.007	30.364	0.013	0.013	0.000	0.000	0.000	0.000
114	G	232	LEU	0	-0.040	0.003	29.413	-0.010	-0.010	0.000	0.000	0.000	0.000
115	G	233	THR	0	-0.027	-0.038	29.248	0.003	0.003	0.000	0.000	0.000	0.000
116	G	234	ARG	1	0.958	0.976	25.830	0.137	0.137	0.000	0.000	0.000	0.000
117	G	235	ALA	0	0.045	0.027	24.453	-0.020	-0.020	0.000	0.000	0.000	0.000
118	G	236	ASP	-1	-0.816	-0.873	24.883	-0.173	-0.173	0.000	0.000	0.000	0.000
119	G	237	LYS	1	0.837	0.907	21.363	0.246	0.246	0.000	0.000	0.000	0.000
120	G	238	LEU	0	-0.008	0.006	21.867	0.015	0.015	0.000	0.000	0.000	0.000
121	G	239	ILE	0	-0.005	-0.001	22.014	-0.031	-0.031	0.000	0.000	0.000	0.000
122	G	240	PHE	0	0.057	0.027	19.542	0.019	0.019	0.000	0.000	0.000	0.000
123	G	241	GLY	0	-0.019	-0.002	22.182	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:12:VAL)