FMO DATABASE

FMODB ID: 8242Y

Calculation Name: 1I7X-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: D

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-227728.446622
FMO2-HF: Nuclear repulsion	202248.654633
FMO2-HF: Total energy	-25479.791989
FMO2-MP2: Total energy	-25554.196698

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(D:630:ARG)

Summations of interaction energy for fragment #1(D:630:ARG)

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.
-273.362	-262.528	23.149	-16.507	-17.479	-0.165

Interaction energy analysis for fragmet #1(D:630:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.902

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	D	632	ASP	-1	-0.815	-0.919	1.930	-116.944	-110.679	10.589	-8.845	-8.009	-0.104
4	D	633	VAL	0	-0.023	-0.007	3.735	10.441	10.793	0.033	-0.082	-0.304	0.000
5	D	634	ALA	0	0.007	0.018	6.835	-0.438	-0.438	0.000	0.000	0.000	0.000
6	D	635	PRO	0	-0.025	-0.001	8.684	2.880	2.880	0.000	0.000	0.000	0.000
7	D	654	GLY	0	0.012	-0.007	35.846	0.050	0.050	0.000	0.000	0.000	0.000
8	D	655	ASN	0	0.009	0.003	33.616	-0.259	-0.259	0.000	0.000	0.000	0.000
9	D	656	PHE	0	0.036	0.015	29.936	-0.152	-0.152	0.000	0.000	0.000	0.000
10	D	657	ILE	0	0.018	-0.005	27.952	-0.291	-0.291	0.000	0.000	0.000	0.000
11	D	658	ASP	-1	-0.901	-0.959	27.661	-10.906	-10.906	0.000	0.000	0.000	0.000
12	D	659	GLU	-1	-1.021	-0.996	28.643	-9.973	-9.973	0.000	0.000	0.000	0.000
13	D	660	ASN	0	-0.082	-0.045	25.291	0.073	0.073	0.000	0.000	0.000	0.000
14	D	661	LEU	0	0.008	0.019	22.712	-0.412	-0.412	0.000	0.000	0.000	0.000
15	D	662	LYS	1	0.987	0.977	22.598	10.606	10.606	0.000	0.000	0.000	0.000
16	D	663	ALA	0	-0.007	0.010	21.796	-0.271	-0.271	0.000	0.000	0.000	0.000
17	D	664	ALA	0	-0.014	-0.010	19.452	-0.606	-0.606	0.000	0.000	0.000	0.000
18	D	665	ASP	-1	-0.923	-0.947	17.916	-15.653	-15.653	0.000	0.000	0.000	0.000
19	D	666	SER	0	-0.118	-0.064	17.025	-0.879	-0.879	0.000	0.000	0.000	0.000
20	D	667	ASP	-1	-0.794	-0.865	15.471	-18.305	-18.305	0.000	0.000	0.000	0.000
21	D	668	PRO	0	-0.030	-0.036	14.192	-1.335	-1.335	0.000	0.000	0.000	0.000
22	D	669	THR	0	-0.129	-0.080	12.609	-1.390	-1.390	0.000	0.000	0.000	0.000
23	D	670	ALA	0	0.014	0.010	11.687	-0.581	-0.581	0.000	0.000	0.000	0.000
24	D	671	PRO	0	-0.067	-0.016	7.521	-1.349	-1.349	0.000	0.000	0.000	0.000
25	D	672	PRO	0	-0.046	-0.017	5.379	2.410	2.410	0.000	0.000	0.000	0.000
26	D	673	TYR	0	0.019	-0.010	4.448	4.564	4.686	-0.001	-0.007	-0.114	0.000
27	D	674	ASP	-1	-0.877	-0.923	3.559	-47.474	-46.894	0.006	-0.262	-0.325	-0.002
28	D	675	SER	0	-0.052	-0.055	2.051	-22.773	-21.754	7.217	-3.377	-4.859	-0.025
29	D	676	LEU	0	-0.011	0.014	4.083	4.945	5.507	0.002	-0.149	-0.415	0.000
30	D	677	LEU	0	0.006	-0.009	2.254	-12.914	-11.049	5.290	-3.806	-3.349	-0.033
31	D	678	VAL	0	-0.028	-0.013	3.505	2.495	2.564	0.013	0.021	-0.104	-0.001
32	D	679	PHE	0	-0.029	-0.009	6.045	0.198	0.198	0.000	0.000	0.000	0.000
33	D	680	ASP	-1	-0.885	-0.940	8.986	-19.021	-19.021	0.000	0.000	0.000	0.000
34	D	681	TYR	0	-0.069	-0.036	11.690	0.913	0.913	0.000	0.000	0.000	0.000
35	D	682	GLU	-1	-0.899	-0.950	14.401	-12.398	-12.398	0.000	0.000	0.000	0.000
36	D	683	GLY	0	-0.047	-0.016	17.779	0.529	0.529	0.000	0.000	0.000	0.000
37	D	684	SER	0	-0.038	-0.019	19.985	0.195	0.195	0.000	0.000	0.000	0.000
38	D	698	GLU	-1	-0.986	-1.006	51.585	-5.691	-5.691	0.000	0.000	0.000	0.000
39	D	699	SER	0	-0.106	-0.063	53.353	0.049	0.049	0.000	0.000	0.000	0.000
40	D	700	ASP	-1	-0.784	-0.890	56.379	-4.949	-4.949	0.000	0.000	0.000	0.000
41	D	701	GLN	0	-0.110	-0.055	59.810	0.025	0.025	0.000	0.000	0.000	0.000
42	D	702	ASP	-1	-0.908	-0.960	62.984	-4.540	-4.540	0.000	0.000	0.000	0.000
43	D	703	GLN	0	-0.075	-0.038	64.836	-0.055	-0.055	0.000	0.000	0.000	0.000
44	D	704	ASP	-1	-0.904	-0.942	67.319	-4.279	-4.279	0.000	0.000	0.000	0.000
45	D	705	TYR	0	0.003	-0.016	64.432	-0.073	-0.073	0.000	0.000	0.000	0.000
46	D	706	ASP	-1	-0.837	-0.914	69.303	-4.140	-4.140	0.000	0.000	0.000	0.000
47	D	707	TYR	0	-0.021	-0.003	65.439	0.042	0.042	0.000	0.000	0.000	0.000
48	D	708	LEU	0	-0.074	-0.033	68.196	0.014	0.014	0.000	0.000	0.000	0.000
49	D	709	ASN	0	-0.064	-0.053	71.775	0.012	0.012	0.000	0.000	0.000	0.000
50	D	710	GLU	-1	-0.977	-0.966	74.052	-3.947	-3.947	0.000	0.000	0.000	0.000
51	D	711	TRP	0	-0.016	0.001	65.960	-0.039	-0.039	0.000	0.000	0.000	0.000
52	D	712	GLY	0	-0.027	-0.016	72.685	0.052	0.052	0.000	0.000	0.000	0.000
53	D	713	ASN	0	0.072	0.023	74.354	-0.024	-0.024	0.000	0.000	0.000	0.000
54	D	714	ARG	1	0.860	0.918	69.496	4.317	4.317	0.000	0.000	0.000	0.000
55	D	715	PHE	0	0.073	0.037	67.080	-0.038	-0.038	0.000	0.000	0.000	0.000
56	D	716	LYS	1	0.986	1.010	72.314	3.818	3.818	0.000	0.000	0.000	0.000
57	D	717	LYS	1	0.930	0.958	72.902	4.097	4.097	0.000	0.000	0.000	0.000
58	D	718	LEU	0	0.020	-0.001	67.663	-0.004	-0.004	0.000	0.000	0.000	0.000
59	D	719	ALA	0	0.047	0.032	71.452	-0.016	-0.016	0.000	0.000	0.000	0.000
60	D	720	ASP	-1	-0.966	-0.991	73.472	-3.932	-3.932	0.000	0.000	0.000	0.000
61	D	721	MET	0	-0.140	-0.059	69.962	0.005	0.005	0.000	0.000	0.000	0.000
62	D	722	TYR	0	-0.047	-0.026	66.041	-0.026	-0.026	0.000	0.000	0.000	0.000
63	D	723	GLY	0	0.052	0.053	71.115	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:630:ARG)