FMO DATABASE

FMODB ID: 3Q89L

Calculation Name: 1IYJ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IYJ

Chain ID: C

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	-179747.693309
FMO2-HF: Nuclear repulsion	160581.521225
FMO2-HF: Total energy	-19166.172084
FMO2-MP2: Total energy	-19222.775707

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(C:6:GLN)

Summations of interaction energy for fragment #1(C: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.
1.686	4.152	-0.018	-1.263	-1.186	0.004

Interaction energy analysis for fragmet #1(C: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	C	8	VAL	0	0.052	0.000	3.788	-0.668	1.798	-0.018	-1.263	-1.186	0.004
4	C	9	ASP	-1	-0.864	-0.931	5.582	1.263	1.263	0.000	0.000	0.000	0.000
5	C	10	LEU	0	-0.036	-0.029	6.891	0.108	0.108	0.000	0.000	0.000	0.000
6	C	11	GLY	0	-0.036	0.010	9.897	-0.048	-0.048	0.000	0.000	0.000	0.000
7	C	12	LEU	0	-0.083	-0.046	8.165	0.010	0.010	0.000	0.000	0.000	0.000
8	C	13	LEU	0	-0.065	-0.026	10.581	0.133	0.133	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.930	-0.954	11.698	0.382	0.382	0.000	0.000	0.000	0.000
10	C	15	GLU	-1	-0.986	-1.002	14.881	0.024	0.024	0.000	0.000	0.000	0.000
11	C	16	ASP	-1	-0.884	-0.921	17.184	0.019	0.019	0.000	0.000	0.000	0.000
12	C	17	ASP	-1	-0.940	-0.977	19.947	0.094	0.094	0.000	0.000	0.000	0.000
13	C	18	GLU	-1	-0.901	-0.925	17.033	0.393	0.393	0.000	0.000	0.000	0.000
14	C	19	PHE	0	-0.110	-0.061	21.315	0.014	0.014	0.000	0.000	0.000	0.000
15	C	20	GLU	-1	-0.896	-0.945	22.415	0.288	0.288	0.000	0.000	0.000	0.000
16	C	21	GLU	-1	-0.999	-0.999	25.452	0.119	0.119	0.000	0.000	0.000	0.000
17	C	22	PHE	0	-0.073	-0.052	28.546	-0.018	-0.018	0.000	0.000	0.000	0.000
18	C	23	PRO	0	-0.022	0.004	27.694	0.014	0.014	0.000	0.000	0.000	0.000
19	C	37	HIS	0	-0.023	-0.022	29.083	0.006	0.006	0.000	0.000	0.000	0.000
20	C	38	VAL	0	-0.039	-0.037	27.779	0.004	0.004	0.000	0.000	0.000	0.000
21	C	39	TRP	0	-0.069	-0.049	29.363	0.007	0.007	0.000	0.000	0.000	0.000
22	C	40	GLU	-1	-0.866	-0.920	30.761	-0.032	-0.032	0.000	0.000	0.000	0.000
23	C	41	ASP	-1	-0.970	-0.986	33.270	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	42	ASN	0	-0.109	-0.042	36.954	0.003	0.003	0.000	0.000	0.000	0.000
25	C	43	TRP	0	0.075	0.034	36.679	0.002	0.002	0.000	0.000	0.000	0.000
26	C	44	ASP	-1	-1.007	-0.968	37.917	-0.025	-0.025	0.000	0.000	0.000	0.000
27	C	45	ASP	-1	-0.882	-0.956	34.396	-0.043	-0.043	0.000	0.000	0.000	0.000
28	C	46	ASP	-1	-0.952	-0.979	36.079	-0.054	-0.054	0.000	0.000	0.000	0.000
29	C	47	ASN	0	-0.142	-0.071	32.953	-0.006	-0.006	0.000	0.000	0.000	0.000
30	C	48	VAL	0	-0.081	-0.054	31.610	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	49	GLU	-1	-0.909	-0.997	27.600	-0.093	-0.093	0.000	0.000	0.000	0.000
32	C	50	ASP	-1	-0.871	-0.928	23.534	-0.062	-0.062	0.000	0.000	0.000	0.000
33	C	51	ASP	-1	-0.893	-0.935	21.313	-0.044	-0.044	0.000	0.000	0.000	0.000
34	C	52	PHE	0	-0.042	-0.010	23.993	0.016	0.016	0.000	0.000	0.000	0.000
35	C	53	SER	0	-0.123	-0.052	25.651	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	54	ASN	0	-0.119	-0.059	23.858	0.007	0.007	0.000	0.000	0.000	0.000
37	C	55	GLN	0	0.063	0.030	23.405	0.019	0.019	0.000	0.000	0.000	0.000
38	C	56	LEU	0	0.009	0.007	17.877	-0.014	-0.014	0.000	0.000	0.000	0.000
39	C	57	ARG	1	0.842	0.887	21.932	0.047	0.047	0.000	0.000	0.000	0.000
40	C	58	ALA	0	0.059	0.024	24.526	0.000	0.000	0.000	0.000	0.000	0.000
41	C	59	GLU	-1	-0.833	-0.908	23.368	-0.171	-0.171	0.000	0.000	0.000	0.000
42	C	60	LEU	0	-0.044	-0.021	23.667	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	61	GLU	-1	-0.902	-0.952	26.099	-0.085	-0.085	0.000	0.000	0.000	0.000
44	C	62	LYS	1	0.769	0.909	28.216	0.122	0.122	0.000	0.000	0.000	0.000
45	C	63	HIS	0	-0.098	-0.051	27.388	-0.029	-0.029	0.000	0.000	0.000	0.000

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