FMO DATABASE

FMODB ID: N13JQ

Calculation Name: 5CLV-E-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CLV

Chain ID: E

ChEMBL ID:

UniProt ID: P03052

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-355590.037389
FMO2-HF: Nuclear repulsion	331284.035762
FMO2-HF: Total energy	-24306.001627
FMO2-MP2: Total energy	-24378.896155

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(E:2:LYS )

Summations of interaction energy for fragment #1(E:2:LYS )

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.
-22.43	-20.666	-0.018	-0.765	-0.981	-0.001

Interaction energy analysis for fragmet #1(E:2:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.967 / q_NPA : 0.959

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	E	4	ARG	1	0.840	0.909	3.764	26.044	27.808	-0.018	-0.765	-0.981	-0.001
4	E	5	LEU	0	0.007	0.023	6.019	0.033	0.033	0.000	0.000	0.000	0.000
5	E	6	THR	0	0.022	0.009	9.824	0.728	0.728	0.000	0.000	0.000	0.000
6	E	7	GLU	-1	-0.918	-0.986	12.655	-13.211	-13.211	0.000	0.000	0.000	0.000
7	E	8	SER	0	0.007	0.020	15.204	0.495	0.495	0.000	0.000	0.000	0.000
8	E	9	GLN	0	0.091	0.031	12.456	-0.344	-0.344	0.000	0.000	0.000	0.000
9	E	10	PHE	0	-0.008	-0.003	12.533	0.151	0.151	0.000	0.000	0.000	0.000
10	E	11	GLN	0	-0.017	-0.011	14.771	0.299	0.299	0.000	0.000	0.000	0.000
11	E	12	GLU	-1	-0.934	-0.962	18.170	-13.377	-13.377	0.000	0.000	0.000	0.000
12	E	13	ALA	0	-0.012	-0.005	15.633	0.349	0.349	0.000	0.000	0.000	0.000
13	E	14	ILE	0	-0.067	-0.045	16.895	0.392	0.392	0.000	0.000	0.000	0.000
14	E	15	GLN	0	-0.003	0.011	19.253	0.762	0.762	0.000	0.000	0.000	0.000
15	E	16	GLY	0	0.005	0.002	22.630	-0.135	-0.135	0.000	0.000	0.000	0.000
16	E	17	LEU	0	-0.030	-0.006	18.493	0.076	0.076	0.000	0.000	0.000	0.000
17	E	18	GLU	-1	-0.891	-0.939	22.655	-9.919	-9.919	0.000	0.000	0.000	0.000
18	E	19	VAL	0	-0.079	-0.043	19.160	-0.233	-0.233	0.000	0.000	0.000	0.000
19	E	20	GLY	0	0.033	0.011	22.310	0.244	0.244	0.000	0.000	0.000	0.000
20	E	21	GLN	0	0.033	0.005	21.294	-0.180	-0.180	0.000	0.000	0.000	0.000
21	E	22	GLN	0	0.025	0.002	19.471	-0.329	-0.329	0.000	0.000	0.000	0.000
22	E	23	THR	0	-0.035	-0.019	16.702	-0.574	-0.574	0.000	0.000	0.000	0.000
23	E	24	ILE	0	0.078	0.049	16.015	-0.852	-0.852	0.000	0.000	0.000	0.000
24	E	25	GLU	-1	-0.853	-0.940	15.632	-13.207	-13.207	0.000	0.000	0.000	0.000
25	E	26	ILE	0	-0.056	-0.028	13.080	-0.688	-0.688	0.000	0.000	0.000	0.000
26	E	27	ALA	0	-0.002	-0.003	11.459	-1.070	-1.070	0.000	0.000	0.000	0.000
27	E	28	ARG	1	0.978	1.010	10.926	12.409	12.409	0.000	0.000	0.000	0.000
28	E	29	GLY	0	0.008	-0.019	11.459	-0.593	-0.593	0.000	0.000	0.000	0.000
29	E	30	VAL	0	-0.045	-0.010	6.549	-1.054	-1.054	0.000	0.000	0.000	0.000
30	E	31	LEU	0	-0.027	-0.012	6.329	-2.193	-2.193	0.000	0.000	0.000	0.000
31	E	32	VAL	0	0.049	0.043	7.803	-1.128	-1.128	0.000	0.000	0.000	0.000
32	E	33	ASP	-1	-0.870	-0.930	9.924	-16.832	-16.832	0.000	0.000	0.000	0.000
33	E	34	GLY	0	-0.052	-0.009	5.943	-0.522	-0.522	0.000	0.000	0.000	0.000
34	E	35	LYS	1	0.854	0.931	6.781	15.014	15.014	0.000	0.000	0.000	0.000
35	E	36	PRO	0	0.037	0.007	7.710	-0.891	-0.891	0.000	0.000	0.000	0.000
36	E	37	GLN	0	0.104	0.041	7.892	2.272	2.272	0.000	0.000	0.000	0.000
37	E	38	ALA	0	-0.029	-0.016	10.568	1.199	1.199	0.000	0.000	0.000	0.000
38	E	39	THR	0	-0.008	0.004	12.100	1.225	1.225	0.000	0.000	0.000	0.000
39	E	40	PHE	0	0.092	0.056	11.346	0.842	0.842	0.000	0.000	0.000	0.000
40	E	41	ALA	0	-0.034	-0.023	14.784	0.650	0.650	0.000	0.000	0.000	0.000
41	E	42	THR	0	-0.052	-0.033	16.671	0.667	0.667	0.000	0.000	0.000	0.000
42	E	43	SER	0	-0.013	-0.022	18.083	0.354	0.354	0.000	0.000	0.000	0.000
43	E	44	LEU	0	-0.051	-0.017	17.718	0.468	0.468	0.000	0.000	0.000	0.000
44	E	45	GLY	0	0.024	0.036	20.493	0.459	0.459	0.000	0.000	0.000	0.000
45	E	46	LEU	0	-0.038	-0.007	18.495	0.229	0.229	0.000	0.000	0.000	0.000
46	E	47	THR	0	0.060	0.015	19.222	-0.625	-0.625	0.000	0.000	0.000	0.000
47	E	48	ARG	1	0.999	0.965	13.784	17.664	17.664	0.000	0.000	0.000	0.000
48	E	49	GLY	0	0.011	0.017	14.621	-0.835	-0.835	0.000	0.000	0.000	0.000
49	E	50	ALA	0	0.050	0.030	16.214	-0.308	-0.308	0.000	0.000	0.000	0.000
50	E	51	VAL	0	0.008	0.007	12.222	-0.064	-0.064	0.000	0.000	0.000	0.000
51	E	52	SER	0	-0.012	-0.001	11.860	-0.581	-0.581	0.000	0.000	0.000	0.000
52	E	53	GLN	0	-0.016	-0.009	12.756	0.011	0.011	0.000	0.000	0.000	0.000
53	E	54	ALA	0	-0.046	-0.024	15.319	0.126	0.126	0.000	0.000	0.000	0.000
54	E	55	VAL	0	0.008	-0.008	8.695	0.027	0.027	0.000	0.000	0.000	0.000
55	E	56	HIS	0	-0.006	0.005	11.607	-1.147	-1.147	0.000	0.000	0.000	0.000
56	E	57	ARG	1	0.963	0.975	12.582	13.745	13.745	0.000	0.000	0.000	0.000
57	E	58	VAL	0	0.015	0.007	13.462	0.257	0.257	0.000	0.000	0.000	0.000
58	E	59	TRP	0	-0.029	-0.022	7.809	-1.278	-1.278	0.000	0.000	0.000	0.000
59	E	60	ALA	0	0.027	-0.004	12.220	-0.107	-0.107	0.000	0.000	0.000	0.000
60	E	61	ALA	0	0.033	0.035	14.440	0.482	0.482	0.000	0.000	0.000	0.000
61	E	62	PHE	0	-0.017	-0.028	11.165	0.457	0.457	0.000	0.000	0.000	0.000
62	E	63	GLU	-1	-0.942	-0.975	11.278	-22.497	-22.497	0.000	0.000	0.000	0.000
63	E	64	ASP	-1	-0.919	-0.960	14.794	-14.373	-14.373	0.000	0.000	0.000	0.000
64	E	65	LYS	1	0.749	0.892	18.210	13.518	13.518	0.000	0.000	0.000	0.000
65	E	66	ASN	-1	-0.974	-0.967	14.327	-14.931	-14.931	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:LYS )