FMO DATABASE

FMODB ID: N3MYQ

Calculation Name: 2H4O-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H4O

Chain ID: A

ChEMBL ID:

UniProt ID: O31947

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	64
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-297996.205586
FMO2-HF: Nuclear repulsion	272668.873345
FMO2-HF: Total energy	-25327.33224
FMO2-MP2: Total energy	-25400.647716

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.97	2.244	-0.003	-0.642	-0.628	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	A	3	SER	0	-0.005	-0.004	3.847	0.335	1.609	-0.003	-0.642	-0.628
4	A	4	LYS	1	0.963	0.984	5.569	0.888	0.888	0.000	0.000	0.000
5	A	5	LYS	1	0.974	0.992	8.246	0.112	0.112	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.008	11.945	-0.024	-0.024	0.000	0.000	0.000
7	A	7	HIS	0	-0.024	-0.011	14.203	0.015	0.015	0.000	0.000	0.000
8	A	8	GLN	0	-0.036	-0.029	17.841	-0.033	-0.033	0.000	0.000	0.000
9	A	9	ILE	0	0.063	0.046	20.233	0.009	0.009	0.000	0.000	0.000
10	A	10	ASN	0	-0.068	-0.026	23.780	-0.013	-0.013	0.000	0.000	0.000
11	A	11	VAL	0	0.071	0.019	26.244	0.005	0.005	0.000	0.000	0.000
12	A	12	LYS	1	0.943	0.974	29.828	0.080	0.080	0.000	0.000	0.000
13	A	13	GLY	0	0.036	0.006	32.520	0.003	0.003	0.000	0.000	0.000
14	A	14	PHE	0	-0.030	-0.011	36.087	-0.003	-0.003	0.000	0.000	0.000
15	A	15	PHE	0	-0.019	-0.022	34.635	0.001	0.001	0.000	0.000	0.000
16	A	16	ASP	-1	-0.780	-0.884	37.492	-0.039	-0.039	0.000	0.000	0.000
17	A	17	MET	0	-0.040	-0.032	36.212	-0.001	-0.001	0.000	0.000	0.000
18	A	18	ASP	-1	-0.952	-0.969	38.266	-0.038	-0.038	0.000	0.000	0.000
19	A	19	VAL	0	-0.050	-0.019	41.088	0.002	0.002	0.000	0.000	0.000
20	A	20	MET	0	-0.120	-0.049	32.875	-0.002	-0.002	0.000	0.000	0.000
21	A	21	GLU	-1	-0.935	-0.971	35.927	-0.041	-0.041	0.000	0.000	0.000
22	A	22	VAL	0	-0.048	-0.013	32.895	-0.002	-0.002	0.000	0.000	0.000
23	A	23	THR	0	0.017	0.014	36.157	0.001	0.001	0.000	0.000	0.000
24	A	24	GLU	-1	-0.894	-0.940	34.569	-0.069	-0.069	0.000	0.000	0.000
25	A	25	GLN	0	0.009	0.003	38.208	0.003	0.003	0.000	0.000	0.000
26	A	26	THR	0	0.008	0.013	38.207	-0.002	-0.002	0.000	0.000	0.000
27	A	27	LYS	1	0.844	0.913	40.471	0.051	0.051	0.000	0.000	0.000
28	A	28	GLU	-1	-0.927	-0.982	40.066	-0.044	-0.044	0.000	0.000	0.000
29	A	29	ALA	0	-0.015	-0.006	41.953	0.002	0.002	0.000	0.000	0.000
30	A	30	GLU	-1	-0.952	-0.972	41.938	-0.040	-0.040	0.000	0.000	0.000
31	A	31	TYR	0	-0.038	-0.005	37.556	0.003	0.003	0.000	0.000	0.000
32	A	32	THR	0	0.051	0.017	38.466	-0.002	-0.002	0.000	0.000	0.000
33	A	33	TYR	0	-0.097	-0.044	33.317	0.001	0.001	0.000	0.000	0.000
34	A	34	ASP	-1	-0.746	-0.887	34.938	-0.045	-0.045	0.000	0.000	0.000
35	A	35	PHE	0	0.006	-0.013	28.872	-0.003	-0.003	0.000	0.000	0.000
36	A	36	LYS	1	0.968	0.989	31.043	0.033	0.033	0.000	0.000	0.000
37	A	37	GLU	-1	-0.900	-0.931	31.262	-0.039	-0.039	0.000	0.000	0.000
38	A	38	ILE	0	0.009	0.022	27.314	-0.003	-0.003	0.000	0.000	0.000
39	A	39	LEU	0	-0.055	-0.043	26.935	-0.006	-0.006	0.000	0.000	0.000
40	A	40	SER	0	-0.096	-0.065	26.646	-0.001	-0.001	0.000	0.000	0.000
41	A	41	GLU	-1	-0.911	-0.934	23.818	-0.069	-0.069	0.000	0.000	0.000
42	A	42	PHE	0	-0.079	-0.059	20.070	-0.006	-0.006	0.000	0.000	0.000
43	A	43	ASN	0	-0.022	-0.015	22.700	-0.005	-0.005	0.000	0.000	0.000
44	A	44	GLY	0	-0.009	-0.002	23.197	0.006	0.006	0.000	0.000	0.000
45	A	45	LYS	1	0.888	0.948	18.622	0.067	0.067	0.000	0.000	0.000
46	A	46	ASN	0	-0.029	-0.010	14.661	0.003	0.003	0.000	0.000	0.000
47	A	47	VAL	0	0.040	0.024	17.158	-0.014	-0.014	0.000	0.000	0.000
48	A	48	SER	0	-0.059	-0.041	17.215	-0.023	-0.023	0.000	0.000	0.000
49	A	49	ILE	0	0.028	0.022	19.469	0.001	0.001	0.000	0.000	0.000
50	A	50	THR	0	-0.016	-0.012	23.155	-0.002	-0.002	0.000	0.000	0.000
51	A	51	VAL	0	0.024	0.019	25.062	0.004	0.004	0.000	0.000	0.000
52	A	52	LYS	1	0.889	0.949	28.632	0.110	0.110	0.000	0.000	0.000
53	A	53	GLU	-1	-0.855	-0.934	30.681	-0.062	-0.062	0.000	0.000	0.000
54	A	54	GLU	-1	-1.003	-0.996	33.137	-0.089	-0.089	0.000	0.000	0.000
55	A	55	ASN	0	-0.050	-0.030	35.962	0.002	0.002	0.000	0.000	0.000
56	A	56	GLU	-1	-0.890	-0.943	39.499	-0.057	-0.057	0.000	0.000	0.000
57	A	57	LEU	0	-0.036	-0.019	40.670	0.001	0.001	0.000	0.000	0.000
58	A	58	PRO	0	-0.030	-0.001	43.522	0.002	0.002	0.000	0.000	0.000
59	A	59	VAL	0	0.032	0.015	47.007	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.946	0.946	49.298	0.037	0.037	0.000	0.000	0.000
61	A	61	GLY	0	-0.032	-0.033	52.185	0.002	0.002	0.000	0.000	0.000
62	A	62	VAL	0	-0.013	0.029	51.748	-0.001	-0.001	0.000	0.000	0.000
63	A	63	GLU	-1	-0.939	-0.980	53.674	-0.030	-0.030	0.000	0.000	0.000
64	A	64	NME	0	-0.019	0.005	54.256	-0.001	-0.001	0.000	0.000	0.000

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