FMO DATABASE

FMODB ID: Z6VMN

Calculation Name: 2X7L-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X7L

Chain ID: M

ChEMBL ID:

UniProt ID: P04616

Base Structure: X-ray

Registration Date: 2023-06-22

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	-307091.756527
FMO2-HF: Nuclear repulsion	283243.877463
FMO2-HF: Total energy	-23847.879064
FMO2-MP2: Total energy	-23919.535356

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(M:9:ASP)

Summations of interaction energy for fragment #1(M:9:ASP)

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.
-184.011	-174.741	3.231	-5.121	-7.382	0.065

Interaction energy analysis for fragmet #1(M:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.865 / q_NPA : -0.958

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	M	11	ASP	-1	-0.824	-0.881	2.416	28.157	32.467	2.324	-2.856	-3.778	0.032
4	M	12	LEU	0	0.057	0.037	2.440	-26.463	-22.440	0.896	-2.013	-2.906	0.032
5	M	13	LEU	0	-0.002	0.001	3.306	-12.977	-12.286	0.012	-0.224	-0.481	0.001
6	M	14	LYS	1	0.849	0.911	5.757	-49.661	-49.661	0.000	0.000	0.000	0.000
7	M	15	ALA	0	0.029	0.024	6.984	-5.379	-5.379	0.000	0.000	0.000	0.000
8	M	16	VAL	0	0.024	0.009	7.966	-4.459	-4.459	0.000	0.000	0.000	0.000
9	M	17	ARG	1	0.907	0.947	9.362	-29.014	-29.014	0.000	0.000	0.000	0.000
10	M	18	LEU	0	0.005	0.014	11.656	-2.449	-2.449	0.000	0.000	0.000	0.000
11	M	19	ILE	0	0.022	0.006	11.704	-2.122	-2.122	0.000	0.000	0.000	0.000
12	M	20	LYS	1	0.947	0.975	14.164	-18.781	-18.781	0.000	0.000	0.000	0.000
13	M	21	PHE	0	0.023	0.010	15.985	-1.339	-1.339	0.000	0.000	0.000	0.000
14	M	22	LEU	0	-0.005	-0.010	16.056	-1.269	-1.269	0.000	0.000	0.000	0.000
15	M	23	TYR	0	-0.029	-0.006	17.306	-1.311	-1.311	0.000	0.000	0.000	0.000
16	M	24	GLN	0	-0.073	-0.031	18.392	-0.126	-0.126	0.000	0.000	0.000	0.000
17	M	25	SER	0	0.005	0.006	21.577	-0.917	-0.917	0.000	0.000	0.000	0.000
18	M	26	ASN	0	-0.037	-0.018	23.807	0.442	0.442	0.000	0.000	0.000	0.000
19	M	27	PRO	0	0.123	0.090	26.209	0.107	0.107	0.000	0.000	0.000	0.000
20	M	28	PRO	0	-0.021	-0.041	27.244	-0.293	-0.293	0.000	0.000	0.000	0.000
21	M	29	PRO	0	-0.063	-0.036	30.485	-0.118	-0.118	0.000	0.000	0.000	0.000
22	M	30	ASN	0	0.012	0.030	33.733	0.127	0.127	0.000	0.000	0.000	0.000
23	M	31	PRO	0	0.015	0.018	36.463	0.050	0.050	0.000	0.000	0.000	0.000
24	M	32	GLU	-1	-0.738	-0.868	38.485	7.779	7.779	0.000	0.000	0.000	0.000
25	M	33	GLY	0	-0.061	-0.034	41.726	0.068	0.068	0.000	0.000	0.000	0.000
26	M	34	THR	0	0.100	0.029	44.595	-0.060	-0.060	0.000	0.000	0.000	0.000
27	M	35	ARG	1	0.986	0.997	45.664	-5.827	-5.827	0.000	0.000	0.000	0.000
28	M	36	GLN	0	0.021	0.013	45.184	0.144	0.144	0.000	0.000	0.000	0.000
29	M	37	ALA	0	0.066	0.025	43.137	0.178	0.178	0.000	0.000	0.000	0.000
30	M	38	ARG	1	0.953	0.987	39.854	-7.455	-7.455	0.000	0.000	0.000	0.000
31	M	39	ARG	1	0.925	0.937	39.846	-6.877	-6.877	0.000	0.000	0.000	0.000
32	M	40	ASN	0	0.049	0.034	39.114	0.200	0.200	0.000	0.000	0.000	0.000
33	M	41	ARG	1	0.891	0.925	35.903	-7.895	-7.895	0.000	0.000	0.000	0.000
34	M	42	ARG	1	0.938	0.990	34.566	-8.359	-8.359	0.000	0.000	0.000	0.000
35	M	43	ARG	1	0.924	0.959	33.809	-7.587	-7.587	0.000	0.000	0.000	0.000
36	M	44	ARG	1	1.064	1.045	32.545	-9.156	-9.156	0.000	0.000	0.000	0.000
37	M	45	TRP	0	-0.025	-0.026	26.582	0.062	0.062	0.000	0.000	0.000	0.000
38	M	46	ARG	1	0.923	0.967	29.093	-8.765	-8.765	0.000	0.000	0.000	0.000
39	M	47	GLU	-1	-0.927	-0.963	28.623	9.842	9.842	0.000	0.000	0.000	0.000
40	M	48	ARG	1	0.878	0.929	22.246	-12.948	-12.948	0.000	0.000	0.000	0.000
41	M	49	GLN	0	0.027	0.010	23.451	0.423	0.423	0.000	0.000	0.000	0.000
42	M	50	ARG	1	0.983	0.976	23.870	-9.811	-9.811	0.000	0.000	0.000	0.000
43	M	51	GLN	0	0.031	0.042	22.844	0.255	0.255	0.000	0.000	0.000	0.000
44	M	52	ILE	0	0.022	0.008	19.402	0.443	0.443	0.000	0.000	0.000	0.000
45	M	53	HIS	0	-0.037	0.013	19.147	0.763	0.763	0.000	0.000	0.000	0.000
46	M	54	SER	0	0.010	-0.009	18.969	0.740	0.740	0.000	0.000	0.000	0.000
47	M	55	ILE	0	-0.027	-0.015	16.400	0.546	0.546	0.000	0.000	0.000	0.000
48	M	56	SER	0	0.010	-0.016	14.741	1.281	1.281	0.000	0.000	0.000	0.000
49	M	57	GLU	-1	-0.916	-0.949	14.065	16.509	16.509	0.000	0.000	0.000	0.000
50	M	58	ARG	1	0.948	0.970	14.707	-15.004	-15.004	0.000	0.000	0.000	0.000
51	M	59	ILE	0	0.011	0.009	10.404	0.791	0.791	0.000	0.000	0.000	0.000
52	M	60	LEU	0	0.014	0.006	9.419	2.681	2.681	0.000	0.000	0.000	0.000
53	M	61	SER	0	-0.050	-0.025	9.883	1.578	1.578	0.000	0.000	0.000	0.000
54	M	62	THR	0	-0.045	-0.031	9.625	0.480	0.480	0.000	0.000	0.000	0.000
55	M	63	TYR	0	-0.083	-0.063	4.298	-1.174	-0.928	-0.001	-0.028	-0.217	0.000
56	M	64	LEU	0	-0.049	-0.019	6.975	0.640	0.640	0.000	0.000	0.000	0.000
57	M	65	GLY	0	0.010	0.019	9.687	-0.701	-0.701	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:9:ASP)