FMO DATABASE

FMODB ID: 3Q8QL

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	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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-227768.508235
FMO2-HF: Nuclear repulsion	205756.627624
FMO2-HF: Total energy	-22011.880611
FMO2-MP2: Total energy	-22076.32587

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.
-11.358	-6.365	3.544	-2.619	-5.917	-0.005

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 : 0.023 / 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	0.895	0.944	2.725	-2.757	-0.938	0.836	-0.802	-1.853	-0.005
4	B	631	ASN	0	0.010	0.004	4.528	0.122	0.209	-0.001	-0.007	-0.079	0.000
5	B	632	ASP	-1	-0.884	-0.939	7.475	-0.035	-0.035	0.000	0.000	0.000	0.000
6	B	633	VAL	0	-0.033	-0.024	11.210	-0.067	-0.067	0.000	0.000	0.000	0.000
7	B	634	ALA	0	-0.023	-0.005	13.486	0.037	0.037	0.000	0.000	0.000	0.000
8	B	635	PRO	0	0.059	0.026	17.119	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	636	THR	0	-0.014	-0.001	19.434	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	637	LEU	0	-0.042	-0.016	21.566	0.009	0.009	0.000	0.000	0.000	0.000
11	B	638	MET	0	-0.005	-0.003	24.874	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	639	SER	0	-0.074	-0.040	27.978	0.005	0.005	0.000	0.000	0.000	0.000
13	B	640	VAL	0	0.050	0.016	29.144	0.003	0.003	0.000	0.000	0.000	0.000
14	B	641	PRO	0	0.008	0.016	29.066	0.004	0.004	0.000	0.000	0.000	0.000
15	B	642	GLN	0	-0.031	-0.028	31.652	0.002	0.002	0.000	0.000	0.000	0.000
16	B	643	TYR	0	0.058	0.052	30.223	0.004	0.004	0.000	0.000	0.000	0.000
17	B	644	ARG	1	0.922	0.973	36.592	0.005	0.005	0.000	0.000	0.000	0.000
18	B	645	PRO	0	0.028	-0.001	39.972	0.001	0.001	0.000	0.000	0.000	0.000
19	B	646	ARG	1	0.966	0.982	41.712	0.008	0.008	0.000	0.000	0.000	0.000
20	B	647	PRO	0	-0.004	0.004	43.646	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	648	ALA	0	-0.005	0.000	47.285	0.001	0.001	0.000	0.000	0.000	0.000
22	B	649	ASN	0	0.035	0.010	50.393	0.000	0.000	0.000	0.000	0.000	0.000
23	B	650	PRO	0	0.031	-0.025	50.170	0.000	0.000	0.000	0.000	0.000	0.000
24	B	651	ASP	-1	-0.920	-0.936	50.791	0.002	0.002	0.000	0.000	0.000	0.000
25	B	652	GLU	-1	-0.959	-0.981	48.715	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	653	ILE	0	-0.111	-0.049	45.070	0.000	0.000	0.000	0.000	0.000	0.000
27	B	654	GLY	0	0.041	0.007	45.280	0.000	0.000	0.000	0.000	0.000	0.000
28	B	655	ASN	0	0.013	0.009	45.333	0.000	0.000	0.000	0.000	0.000	0.000
29	B	656	PHE	0	-0.085	-0.032	40.460	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	657	ILE	0	0.023	-0.001	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	658	ASP	-1	-0.845	-0.913	39.884	0.009	0.009	0.000	0.000	0.000	0.000
32	B	659	GLU	-1	-0.955	-0.986	40.036	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	660	ASN	0	-0.057	-0.031	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	661	LEU	0	-0.001	0.005	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	662	LYS	1	0.966	0.983	34.828	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	663	ALA	0	-0.019	-0.007	34.256	0.000	0.000	0.000	0.000	0.000	0.000
37	B	664	ALA	0	0.001	-0.004	31.210	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	665	ASP	-1	-0.946	-0.964	29.941	0.017	0.017	0.000	0.000	0.000	0.000
39	B	666	SER	0	-0.109	-0.046	30.014	0.002	0.002	0.000	0.000	0.000	0.000
40	B	667	ASP	-1	-0.851	-0.896	26.986	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	668	PRO	0	0.010	0.001	25.232	0.001	0.001	0.000	0.000	0.000	0.000
42	B	669	THR	0	-0.170	-0.120	22.649	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	670	ALA	0	0.048	0.024	22.694	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	671	PRO	0	-0.070	-0.011	18.627	0.003	0.003	0.000	0.000	0.000	0.000
45	B	672	PRO	0	-0.019	-0.016	17.438	0.007	0.007	0.000	0.000	0.000	0.000
46	B	673	TYR	0	0.023	-0.001	14.849	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	674	ASP	-1	-0.890	-0.927	14.578	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	675	SER	0	-0.007	-0.022	9.370	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	676	LEU	0	-0.039	-0.023	7.750	0.044	0.044	0.000	0.000	0.000	0.000
50	B	677	LEU	0	-0.049	-0.017	2.249	-1.806	-1.349	2.323	-0.885	-1.895	0.003
51	B	678	VAL	0	-0.012	-0.019	2.707	-0.610	0.484	0.272	-0.329	-1.037	0.001
52	B	679	PHE	0	-0.027	-0.018	3.354	-2.690	-1.389	0.115	-0.578	-0.837	-0.004
53	B	680	ASP	-1	-0.925	-0.964	4.485	-3.418	-3.183	-0.001	-0.018	-0.216	0.000
54	B	681	TYR	0	-0.012	0.013	6.756	0.222	0.222	0.000	0.000	0.000	0.000
55	B	682	GLU	-1	-0.905	-0.952	8.823	-0.423	-0.423	0.000	0.000	0.000	0.000
56	B	683	GLY	0	-0.044	-0.021	11.947	0.062	0.062	0.000	0.000	0.000	0.000
57	B	684	SER	0	-0.049	-0.025	14.007	-0.014	-0.014	0.000	0.000	0.000	0.000

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