FMO DATABASE

FMODB ID: 4N46N

Calculation Name: 1H3O-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H3O

Chain ID: B

ChEMBL ID:

UniProt ID: Q16514

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-443758.604209
FMO2-HF: Nuclear repulsion	412420.910188
FMO2-HF: Total energy	-31337.694021
FMO2-MP2: Total energy	-31427.495174

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:54:ACE )

Summations of interaction energy for fragment #1(B:54:ACE )

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.
1.701	2.594	-0.006	-0.432	-0.455	0

Interaction energy analysis for fragmet #1(B:54:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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].
3	B	56	MET	0	0.007	0.022	3.853	0.861	1.754	-0.006	-0.432	-0.455
4	B	57	VAL	0	0.025	0.012	6.857	0.101	0.101	0.000	0.000	0.000
5	B	58	LEU	0	-0.004	0.006	9.223	0.119	0.119	0.000	0.000	0.000
6	B	59	THR	0	-0.011	-0.015	11.565	-0.036	-0.036	0.000	0.000	0.000
7	B	60	LYS	1	1.011	1.008	13.992	0.242	0.242	0.000	0.000	0.000
8	B	61	LYS	1	0.846	0.915	16.235	0.187	0.187	0.000	0.000	0.000
9	B	62	LYS	1	0.945	0.964	16.811	0.232	0.232	0.000	0.000	0.000
10	B	63	LEU	0	0.024	0.026	16.171	0.021	0.021	0.000	0.000	0.000
11	B	64	GLN	0	0.020	0.004	18.414	0.021	0.021	0.000	0.000	0.000
12	B	65	ASP	-1	-0.870	-0.915	21.420	-0.134	-0.134	0.000	0.000	0.000
13	B	66	LEU	0	-0.014	0.009	20.901	0.011	0.011	0.000	0.000	0.000
14	B	67	VAL	0	0.036	0.006	21.680	0.010	0.010	0.000	0.000	0.000
15	B	68	ARG	1	0.884	0.941	24.220	0.090	0.090	0.000	0.000	0.000
16	B	69	GLU	-1	-1.017	-1.008	25.918	-0.058	-0.058	0.000	0.000	0.000
17	B	70	VAL	0	-0.065	-0.021	26.217	0.007	0.007	0.000	0.000	0.000
18	B	71	ASP	-1	-0.873	-0.943	28.538	-0.035	-0.035	0.000	0.000	0.000
19	B	72	PRO	0	-0.065	-0.026	29.447	-0.005	-0.005	0.000	0.000	0.000
20	B	73	ASN	0	-0.127	-0.076	30.618	-0.006	-0.006	0.000	0.000	0.000
21	B	74	GLU	-1	-0.860	-0.942	27.507	-0.041	-0.041	0.000	0.000	0.000
22	B	75	GLN	0	-0.143	-0.051	22.616	-0.007	-0.007	0.000	0.000	0.000
23	B	76	LEU	0	0.042	0.011	21.264	0.007	0.007	0.000	0.000	0.000
24	B	77	ASP	-1	-0.882	-0.940	22.696	-0.060	-0.060	0.000	0.000	0.000
25	B	78	GLU	-1	-0.901	-0.953	18.135	-0.142	-0.142	0.000	0.000	0.000
26	B	79	ASP	-1	-0.843	-0.910	18.222	-0.053	-0.053	0.000	0.000	0.000
27	B	80	VAL	0	-0.073	-0.044	18.361	0.011	0.011	0.000	0.000	0.000
28	B	81	GLU	-1	-0.905	-0.968	17.233	-0.140	-0.140	0.000	0.000	0.000
29	B	82	GLU	-1	-0.880	-0.966	13.521	-0.148	-0.148	0.000	0.000	0.000
30	B	83	MET	0	-0.031	0.001	13.780	0.017	0.017	0.000	0.000	0.000
31	B	84	LEU	0	-0.015	-0.019	15.454	0.020	0.020	0.000	0.000	0.000
32	B	85	LEU	0	-0.053	-0.036	11.319	-0.003	-0.003	0.000	0.000	0.000
33	B	86	GLN	0	0.011	0.011	10.919	-0.017	-0.017	0.000	0.000	0.000
34	B	87	ILE	0	0.009	0.012	12.008	0.049	0.049	0.000	0.000	0.000
35	B	88	ALA	0	-0.045	-0.024	12.465	0.021	0.021	0.000	0.000	0.000
36	B	89	ASP	-1	-0.905	-0.950	7.840	-0.021	-0.021	0.000	0.000	0.000
37	B	90	ASP	-1	-0.908	-0.955	10.267	0.291	0.291	0.000	0.000	0.000
38	B	91	PHE	0	-0.047	-0.022	12.742	0.012	0.012	0.000	0.000	0.000
39	B	92	ILE	0	-0.013	-0.010	10.075	-0.005	-0.005	0.000	0.000	0.000
40	B	93	GLU	-1	-0.915	-0.947	9.222	0.638	0.638	0.000	0.000	0.000
41	B	94	SER	0	-0.044	-0.015	11.855	-0.021	-0.021	0.000	0.000	0.000
42	B	95	VAL	0	-0.001	0.004	15.572	-0.010	-0.010	0.000	0.000	0.000
43	B	96	VAL	0	0.018	0.008	12.489	-0.016	-0.016	0.000	0.000	0.000
44	B	97	THR	0	-0.018	-0.021	13.464	0.000	0.000	0.000	0.000	0.000
45	B	98	ALA	0	-0.024	-0.021	15.661	-0.015	-0.015	0.000	0.000	0.000
46	B	99	ALA	0	-0.015	-0.004	18.111	-0.016	-0.016	0.000	0.000	0.000
47	B	100	CYS	0	-0.019	-0.022	16.062	-0.011	-0.011	0.000	0.000	0.000
48	B	101	GLN	0	-0.018	-0.003	18.885	-0.019	-0.019	0.000	0.000	0.000
49	B	102	LEU	0	-0.035	-0.004	21.514	-0.011	-0.011	0.000	0.000	0.000
50	B	103	ALA	0	0.016	0.016	21.438	-0.008	-0.008	0.000	0.000	0.000
51	B	104	ARG	1	0.977	0.974	21.652	-0.131	-0.131	0.000	0.000	0.000
52	B	105	HIS	0	-0.045	-0.009	23.771	-0.005	-0.005	0.000	0.000	0.000
53	B	106	ARG	1	0.731	0.878	23.925	-0.052	-0.052	0.000	0.000	0.000
54	B	107	LYS	1	0.871	0.930	27.508	-0.066	-0.066	0.000	0.000	0.000
55	B	108	SER	0	0.009	0.018	25.064	-0.004	-0.004	0.000	0.000	0.000
56	B	109	SER	0	-0.023	-0.027	22.087	0.007	0.007	0.000	0.000	0.000
57	B	110	THR	0	-0.011	0.007	20.656	0.003	0.003	0.000	0.000	0.000
58	B	111	LEU	0	0.013	-0.001	15.803	-0.002	-0.002	0.000	0.000	0.000
59	B	112	GLU	-1	-0.872	-0.934	19.843	0.009	0.009	0.000	0.000	0.000
60	B	113	VAL	0	0.051	0.019	21.915	0.006	0.006	0.000	0.000	0.000
61	B	114	LYS	1	0.924	0.968	22.839	-0.007	-0.007	0.000	0.000	0.000
62	B	115	ASP	-1	-0.793	-0.906	21.519	0.059	0.059	0.000	0.000	0.000
63	B	116	VAL	0	0.044	0.006	18.550	0.006	0.006	0.000	0.000	0.000
64	B	117	GLN	0	-0.013	-0.004	21.152	-0.001	-0.001	0.000	0.000	0.000
65	B	118	LEU	0	-0.008	0.003	24.421	0.001	0.001	0.000	0.000	0.000
66	B	119	HIS	0	0.015	-0.010	19.863	-0.004	-0.004	0.000	0.000	0.000
67	B	120	LEU	0	0.037	0.018	20.068	0.002	0.002	0.000	0.000	0.000
68	B	121	GLU	-1	-0.852	-0.920	23.657	0.021	0.021	0.000	0.000	0.000
69	B	122	ARG	1	0.865	0.930	26.835	-0.048	-0.048	0.000	0.000	0.000
70	B	123	GLN	0	-0.067	-0.040	23.498	0.001	0.001	0.000	0.000	0.000
71	B	124	TRP	0	0.004	0.005	19.562	-0.002	-0.002	0.000	0.000	0.000
72	B	125	ASN	0	-0.025	0.013	25.170	-0.006	-0.006	0.000	0.000	0.000
73	B	126	MET	0	-0.056	-0.033	21.603	-0.006	-0.006	0.000	0.000	0.000
74	B	127	TRP	0	-0.084	-0.051	26.165	0.001	0.001	0.000	0.000	0.000
75	B	128	ILE	-1	-0.940	-0.958	22.363	-0.011	-0.011	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:54:ACE )