FMO DATABASE

FMODB ID: M3JVZ

Calculation Name: 1IYJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IYJ

Chain ID: A

ChEMBL ID:

UniProt ID: O35923

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	45
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-179717.908198
FMO2-HF: Nuclear repulsion	160551.724842
FMO2-HF: Total energy	-19166.183356
FMO2-MP2: Total energy	-19222.784709

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
1.645	4.109	-0.019	-1.264	-1.182	0.004

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.014

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	A	8	VAL	0	0.053	-0.001	3.800	-0.684	1.780	-0.019	-1.264	-1.182	0.004
4	A	9	ASP	-1	-0.855	-0.925	5.526	1.245	1.245	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.041	-0.030	6.859	0.113	0.113	0.000	0.000	0.000	0.000
6	A	11	GLY	0	-0.033	0.007	9.881	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.088	-0.049	8.163	0.013	0.013	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.063	-0.027	10.550	0.128	0.128	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.925	-0.954	11.693	0.374	0.374	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.986	-1.000	14.865	0.018	0.018	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.869	-0.917	17.220	0.021	0.021	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.949	-0.980	19.965	0.087	0.087	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.904	-0.925	17.062	0.390	0.390	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.107	-0.061	21.361	0.015	0.015	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.896	-0.945	22.425	0.288	0.288	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.999	-0.999	25.469	0.119	0.119	0.000	0.000	0.000	0.000
17	A	22	PHE	0	-0.070	-0.051	28.560	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	23	PRO	0	-0.023	0.003	27.735	0.014	0.014	0.000	0.000	0.000	0.000
19	A	37	HIS	0	-0.022	-0.022	29.099	0.006	0.006	0.000	0.000	0.000	0.000
20	A	38	VAL	0	-0.042	-0.039	27.774	0.004	0.004	0.000	0.000	0.000	0.000
21	A	39	TRP	0	-0.064	-0.046	29.374	0.007	0.007	0.000	0.000	0.000	0.000
22	A	40	GLU	-1	-0.873	-0.923	30.761	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.969	-0.985	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.109	-0.043	36.972	0.003	0.003	0.000	0.000	0.000	0.000
25	A	43	TRP	0	0.073	0.033	36.665	0.002	0.002	0.000	0.000	0.000	0.000
26	A	44	ASP	-1	-1.006	-0.968	37.921	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	45	ASP	-1	-0.879	-0.954	34.401	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	46	ASP	-1	-0.954	-0.980	36.069	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	47	ASN	0	-0.142	-0.070	32.938	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.081	-0.055	31.578	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.911	-0.996	27.575	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	50	ASP	-1	-0.872	-0.927	23.529	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.889	-0.935	21.301	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	52	PHE	0	-0.030	-0.005	23.987	0.016	0.016	0.000	0.000	0.000	0.000
35	A	53	SER	0	-0.132	-0.054	25.607	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.120	-0.061	23.835	0.007	0.007	0.000	0.000	0.000	0.000
37	A	55	GLN	0	0.065	0.031	23.388	0.019	0.019	0.000	0.000	0.000	0.000
38	A	56	LEU	0	0.011	0.009	17.895	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	57	ARG	1	0.833	0.888	21.933	0.051	0.051	0.000	0.000	0.000	0.000
40	A	58	ALA	0	0.057	0.025	24.538	0.001	0.001	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.835	-0.913	23.322	-0.170	-0.170	0.000	0.000	0.000	0.000
42	A	60	LEU	0	-0.044	-0.022	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	61	GLU	-1	-0.890	-0.941	26.103	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.757	0.904	28.136	0.121	0.121	0.000	0.000	0.000	0.000
45	A	63	HIS	0	-0.102	-0.056	27.378	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)