FMO DATABASE

FMODB ID: 9GK42

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	OptH
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	-180138.785838
FMO2-HF: Nuclear repulsion	160973.275889
FMO2-HF: Total energy	-19165.509949
FMO2-MP2: Total energy	-19222.186003

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.
2.157	3.965	-0.014	-0.856	-0.939	0

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 : -0.043 / q_NPA : -0.039

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	8	VAL	0	0.066	0.011	3.723	-0.403	1.405	-0.014	-0.856	-0.939
4	A	9	ASP	-1	-0.816	-0.898	5.443	1.202	1.202	0.000	0.000	0.000
5	A	10	LEU	0	-0.029	-0.029	6.798	0.069	0.069	0.000	0.000	0.000
6	A	11	GLY	0	-0.053	-0.005	9.819	-0.068	-0.068	0.000	0.000	0.000
7	A	12	LEU	0	-0.127	-0.064	8.198	-0.025	-0.025	0.000	0.000	0.000
8	A	13	LEU	0	-0.073	-0.036	10.539	0.117	0.117	0.000	0.000	0.000
9	A	14	GLU	-1	-0.920	-0.952	11.479	0.302	0.302	0.000	0.000	0.000
10	A	15	GLU	-1	-0.970	-0.987	14.655	0.164	0.164	0.000	0.000	0.000
11	A	16	ASP	-1	-0.938	-0.973	17.112	0.089	0.089	0.000	0.000	0.000
12	A	17	ASP	-1	-0.940	-0.975	19.923	0.155	0.155	0.000	0.000	0.000
13	A	18	GLU	-1	-0.928	-0.941	17.026	0.380	0.380	0.000	0.000	0.000
14	A	19	PHE	0	-0.090	-0.050	21.154	0.002	0.002	0.000	0.000	0.000
15	A	20	GLU	-1	-0.915	-0.957	21.761	0.241	0.241	0.000	0.000	0.000
16	A	21	GLU	-1	-0.996	-1.000	25.281	0.107	0.107	0.000	0.000	0.000
17	A	22	PHE	0	-0.072	-0.045	28.379	-0.015	-0.015	0.000	0.000	0.000
18	A	23	PRO	0	-0.027	0.000	27.568	0.006	0.006	0.000	0.000	0.000
19	A	37	HIS	0	-0.014	-0.022	29.047	0.002	0.002	0.000	0.000	0.000
20	A	38	VAL	0	-0.048	-0.034	28.134	0.003	0.003	0.000	0.000	0.000
21	A	39	TRP	0	-0.070	-0.053	29.226	0.005	0.005	0.000	0.000	0.000
22	A	40	GLU	-1	-0.877	-0.925	31.046	-0.001	-0.001	0.000	0.000	0.000
23	A	41	ASP	-1	-0.981	-0.985	33.234	0.002	0.002	0.000	0.000	0.000
24	A	42	ASN	0	-0.076	-0.005	36.924	0.003	0.003	0.000	0.000	0.000
25	A	43	TRP	0	0.048	0.013	36.092	0.003	0.003	0.000	0.000	0.000
26	A	44	ASP	-1	-1.032	-0.991	37.860	-0.003	-0.003	0.000	0.000	0.000
27	A	45	ASP	-1	-0.926	-0.999	34.464	-0.007	-0.007	0.000	0.000	0.000
28	A	46	ASP	-1	-0.931	-0.960	36.006	-0.013	-0.013	0.000	0.000	0.000
29	A	47	ASN	0	-0.088	-0.046	32.616	-0.005	-0.005	0.000	0.000	0.000
30	A	48	VAL	0	-0.103	-0.063	31.526	-0.001	-0.001	0.000	0.000	0.000
31	A	49	GLU	-1	-0.899	-0.981	27.514	-0.050	-0.050	0.000	0.000	0.000
32	A	50	ASP	-1	-0.854	-0.893	23.373	-0.030	-0.030	0.000	0.000	0.000
33	A	51	ASP	-1	-0.891	-0.948	21.411	-0.007	-0.007	0.000	0.000	0.000
34	A	52	PHE	0	-0.041	-0.015	23.928	0.014	0.014	0.000	0.000	0.000
35	A	53	SER	0	-0.152	-0.082	25.333	-0.002	-0.002	0.000	0.000	0.000
36	A	54	ASN	0	-0.073	-0.023	22.685	0.006	0.006	0.000	0.000	0.000
37	A	55	GLN	0	0.066	0.027	23.399	0.014	0.014	0.000	0.000	0.000
38	A	56	LEU	0	0.026	0.022	18.023	-0.005	-0.005	0.000	0.000	0.000
39	A	57	ARG	1	0.877	0.928	21.862	-0.055	-0.055	0.000	0.000	0.000
40	A	58	ALA	0	0.044	0.018	24.468	0.000	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.927	-0.975	22.884	-0.061	-0.061	0.000	0.000	0.000
42	A	60	LEU	0	-0.030	-0.022	23.773	0.000	0.000	0.000	0.000	0.000
43	A	61	GLU	-1	-0.910	-0.943	26.026	0.015	0.015	0.000	0.000	0.000
44	A	62	LYS	1	0.821	0.937	29.082	0.017	0.017	0.000	0.000	0.000
45	A	63	HIS	0	-0.057	-0.034	27.013	-0.010	-0.010	0.000	0.000	0.000

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