FMO DATABASE

FMODB ID: LJ9J9

Calculation Name: 1I7X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: B

ChEMBL ID:

UniProt ID: P09803

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-227747.908682
FMO2-HF: Nuclear repulsion	205735.551806
FMO2-HF: Total energy	-22012.356876
FMO2-MP2: Total energy	-22076.75223

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:628:VAL)

Summations of interaction energy for fragment #1(B:628:VAL)

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.
-13.996	-7.167	2.046	-3.428	-5.448	-0.013

Interaction energy analysis for fragmet #1(B:628:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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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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	B	630	ARG	1	0.866	0.927	2.910	-3.345	-0.795	0.265	-1.273	-1.542	-0.004
4	B	631	ASN	0	-0.035	-0.019	4.110	0.110	0.228	-0.001	-0.010	-0.107	0.000
5	B	632	ASP	-1	-0.867	-0.930	7.718	0.046	0.046	0.000	0.000	0.000	0.000
6	B	633	VAL	0	-0.039	-0.029	11.387	-0.053	-0.053	0.000	0.000	0.000	0.000
7	B	634	ALA	0	-0.012	0.000	13.669	0.027	0.027	0.000	0.000	0.000	0.000
8	B	635	PRO	0	0.059	0.024	17.325	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	636	THR	0	-0.024	-0.006	19.379	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	637	LEU	0	-0.037	-0.009	21.699	0.005	0.005	0.000	0.000	0.000	0.000
11	B	638	MET	0	-0.006	-0.004	25.021	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	639	SER	0	-0.060	-0.037	28.131	0.003	0.003	0.000	0.000	0.000	0.000
13	B	640	VAL	0	0.053	0.020	29.265	0.002	0.002	0.000	0.000	0.000	0.000
14	B	641	PRO	0	0.024	0.022	29.261	0.003	0.003	0.000	0.000	0.000	0.000
15	B	642	GLN	0	-0.063	-0.039	31.872	0.000	0.000	0.000	0.000	0.000	0.000
16	B	643	TYR	0	-0.020	-0.017	30.179	0.003	0.003	0.000	0.000	0.000	0.000
17	B	644	ARG	1	0.813	0.893	36.848	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	645	PRO	0	0.037	-0.002	40.248	0.002	0.002	0.000	0.000	0.000	0.000
19	B	646	ARG	1	0.956	0.980	41.997	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	647	PRO	0	-0.002	0.011	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	648	ALA	0	-0.019	-0.014	47.573	0.001	0.001	0.000	0.000	0.000	0.000
22	B	649	ASN	0	0.018	0.003	50.683	0.000	0.000	0.000	0.000	0.000	0.000
23	B	650	PRO	0	0.061	-0.006	50.454	0.000	0.000	0.000	0.000	0.000	0.000
24	B	651	ASP	-1	-0.934	-0.948	51.076	0.010	0.010	0.000	0.000	0.000	0.000
25	B	652	GLU	-1	-0.883	-0.937	48.739	0.006	0.006	0.000	0.000	0.000	0.000
26	B	653	ILE	0	-0.090	-0.041	45.334	0.000	0.000	0.000	0.000	0.000	0.000
27	B	654	GLY	0	0.027	0.005	45.557	0.001	0.001	0.000	0.000	0.000	0.000
28	B	655	ASN	0	-0.025	-0.019	45.588	0.000	0.000	0.000	0.000	0.000	0.000
29	B	656	PHE	0	-0.066	-0.016	40.798	0.000	0.000	0.000	0.000	0.000	0.000
30	B	657	ILE	0	0.015	-0.005	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	658	ASP	-1	-0.810	-0.888	40.131	0.020	0.020	0.000	0.000	0.000	0.000
32	B	659	GLU	-1	-0.913	-0.948	40.259	0.009	0.009	0.000	0.000	0.000	0.000
33	B	660	ASN	0	-0.053	-0.031	37.288	0.001	0.001	0.000	0.000	0.000	0.000
34	B	661	LEU	0	-0.002	0.006	35.448	0.000	0.000	0.000	0.000	0.000	0.000
35	B	662	LYS	1	0.960	0.979	35.056	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	663	ALA	0	-0.014	-0.003	34.436	0.000	0.000	0.000	0.000	0.000	0.000
37	B	664	ALA	0	0.006	0.001	31.478	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	665	ASP	-1	-0.944	-0.963	30.172	0.037	0.037	0.000	0.000	0.000	0.000
39	B	666	SER	0	-0.092	-0.043	30.202	0.002	0.002	0.000	0.000	0.000	0.000
40	B	667	ASP	-1	-0.833	-0.876	27.283	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	668	PRO	0	0.021	0.006	25.175	0.003	0.003	0.000	0.000	0.000	0.000
42	B	669	THR	0	-0.138	-0.084	22.864	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	670	ALA	0	0.037	0.020	22.944	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	671	PRO	0	-0.045	0.000	18.770	0.002	0.002	0.000	0.000	0.000	0.000
45	B	672	PRO	0	-0.016	-0.013	17.596	0.004	0.004	0.000	0.000	0.000	0.000
46	B	673	TYR	0	-0.011	-0.024	15.214	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	674	ASP	-1	-0.889	-0.924	14.880	0.036	0.036	0.000	0.000	0.000	0.000
48	B	675	SER	0	0.015	-0.009	9.568	0.009	0.009	0.000	0.000	0.000	0.000
49	B	676	LEU	0	-0.039	-0.018	8.299	0.029	0.029	0.000	0.000	0.000	0.000
50	B	677	LEU	0	-0.038	-0.017	2.398	-2.018	-1.118	1.138	-0.744	-1.294	0.004
51	B	678	VAL	0	-0.011	-0.016	2.900	-0.493	0.398	0.153	-0.243	-0.802	0.001
52	B	679	PHE	0	-0.017	-0.016	2.755	-4.447	-2.349	0.492	-1.142	-1.448	-0.014
53	B	680	ASP	-1	-0.911	-0.954	4.644	-3.762	-3.490	-0.001	-0.016	-0.255	0.000
54	B	681	TYR	0	-0.028	-0.007	6.804	0.234	0.234	0.000	0.000	0.000	0.000
55	B	682	GLU	-1	-0.909	-0.951	8.834	-0.486	-0.486	0.000	0.000	0.000	0.000
56	B	683	GLY	0	-0.041	-0.013	11.946	0.084	0.084	0.000	0.000	0.000	0.000
57	B	684	SER	0	-0.042	-0.023	14.002	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:628:VAL)