FMO DATABASE

FMODB ID: MMKZZ

Calculation Name: 1KVE-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KVE

Chain ID: A

ChEMBL ID:

UniProt ID: P19972

Base Structure: X-ray

Registration Date: 2021-09-06

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	62
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-257929.151005
FMO2-HF: Nuclear repulsion	235369.863915
FMO2-HF: Total energy	-22559.287089
FMO2-MP2: Total energy	-22623.847836

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(A:19:TRP )

Summations of interaction energy for fragment #1(A:19:TRP )

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.
-6.273	-1.474	1.001	-1.982	-3.817	0.001

Interaction energy analysis for fragmet #1(A:19:TRP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / 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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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	A	21	LEU	0	0.076	0.040	3.819	-1.371	0.891	-0.019	-1.158	-1.085	0.004
4	A	22	ARG	1	0.959	0.983	6.706	-0.849	-0.849	0.000	0.000	0.000	0.000
5	A	23	TRP	0	0.008	0.008	9.652	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	24	ARG	1	0.978	0.969	12.864	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	25	MET	0	0.009	0.015	16.615	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	26	GLN	0	-0.032	-0.010	19.310	0.019	0.019	0.000	0.000	0.000	0.000
9	A	27	LYS	1	0.988	0.981	21.103	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	28	SER	0	0.034	0.021	22.835	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	29	THR	0	-0.048	-0.028	24.527	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	30	THR	0	0.054	0.022	26.493	0.002	0.002	0.000	0.000	0.000	0.000
13	A	31	ILE	0	-0.010	-0.002	28.526	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	32	ALA	0	0.045	0.020	27.488	0.000	0.000	0.000	0.000	0.000	0.000
15	A	33	ALA	0	-0.051	-0.019	28.880	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	34	ILE	0	-0.017	-0.003	23.783	0.002	0.002	0.000	0.000	0.000	0.000
17	A	35	ALA	0	-0.019	-0.006	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.049	0.031	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	53	CYS	0	-0.058	-0.020	18.785	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.002	-0.017	25.128	0.000	0.000	0.000	0.000	0.000	0.000
21	A	39	GLY	0	0.006	0.004	22.395	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	40	ALA	0	-0.002	0.010	20.670	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	41	ALA	0	-0.035	-0.019	16.441	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	42	THR	0	0.017	-0.005	18.500	0.007	0.007	0.000	0.000	0.000	0.000
25	A	43	PHE	0	0.017	0.018	12.849	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	44	GLY	0	0.017	-0.010	13.923	0.020	0.020	0.000	0.000	0.000	0.000
27	A	45	GLY	0	-0.006	0.000	14.607	0.031	0.031	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.051	-0.009	15.789	0.029	0.029	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.015	0.004	19.371	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	48	GLY	0	0.037	0.025	21.430	0.007	0.007	0.000	0.000	0.000	0.000
31	A	49	GLY	0	-0.003	-0.020	22.469	0.007	0.007	0.000	0.000	0.000	0.000
32	A	50	ILE	0	0.072	0.028	23.214	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.022	0.008	18.990	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	52	GLY	0	0.063	0.039	18.768	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.031	0.020	17.005	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	55	ALA	0	-0.022	-0.010	14.539	0.001	0.001	0.000	0.000	0.000	0.000
37	A	56	ALA	0	-0.009	-0.013	14.195	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.041	0.028	15.762	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	58	ILE	0	-0.027	-0.026	10.958	0.006	0.006	0.000	0.000	0.000	0.000
40	A	59	LEU	0	-0.028	-0.007	9.840	0.013	0.013	0.000	0.000	0.000	0.000
41	A	60	ALA	0	0.030	0.024	11.445	0.025	0.025	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.013	0.001	11.782	0.000	0.000	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.054	-0.045	6.634	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	63	GLN	0	0.031	0.016	8.113	0.059	0.059	0.000	0.000	0.000	0.000
45	A	64	GLY	0	-0.021	0.000	10.146	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.045	-0.048	8.089	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	66	GLU	-1	-0.878	-0.924	6.253	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	67	VAL	0	-0.026	-0.011	6.990	-0.248	-0.248	0.000	0.000	0.000	0.000
49	A	68	ASN	0	-0.010	-0.017	9.333	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	69	TRP	0	-0.011	0.011	2.748	-3.246	-0.709	1.020	-0.824	-2.732	-0.003
51	A	70	HIS	0	-0.043	-0.008	5.010	-0.358	-0.358	0.000	0.000	0.000	0.000
52	A	71	ASN	0	-0.067	-0.034	7.147	0.048	0.048	0.000	0.000	0.000	0.000
53	A	72	GLY	0	0.019	0.023	9.645	0.088	0.088	0.000	0.000	0.000	0.000
54	A	73	GLY	0	-0.029	-0.030	11.279	0.000	0.000	0.000	0.000	0.000	0.000
55	A	74	GLY	0	0.007	-0.002	11.820	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	75	GLY	0	-0.038	-0.026	13.884	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	76	ASP	-1	-0.902	-0.934	15.181	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	77	ARG	1	0.849	0.925	12.558	0.132	0.132	0.000	0.000	0.000	0.000
59	A	78	SER	0	-0.027	-0.018	16.545	0.012	0.012	0.000	0.000	0.000	0.000
60	A	79	ASN	0	0.010	-0.012	17.701	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	80	PRO	0	-0.024	-0.002	19.799	0.010	0.010	0.000	0.000	0.000	0.000
62	A	81	VAL	-1	-0.845	-0.919	20.474	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:TRP )