FMO DATABASE

FMODB ID: 49JYN

Calculation Name: 1KW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KW4

Chain ID: A

ChEMBL ID:

UniProt ID: P39769

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-426550.96503
FMO2-HF: Nuclear repulsion	398796.553729
FMO2-HF: Total energy	-27754.411301
FMO2-MP2: Total energy	-27834.641055

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:10:ASP)

Summations of interaction energy for fragment #1(A:10: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.
42.528	45.001	-0.026	-1.282	-1.166	0.003

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.958 / q_NPA : -0.990

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	12	PRO	0	0.019	0.037	3.807	-3.603	-1.130	-0.026	-1.282	-1.166	0.003
4	A	13	PRO	0	0.045	0.011	6.493	1.405	1.405	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.067	0.045	9.043	-1.528	-1.528	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.040	-0.012	10.784	-0.777	-0.777	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.091	-0.068	10.712	-1.156	-1.156	0.000	0.000	0.000	0.000
8	A	17	TRP	0	-0.051	-0.024	6.592	-0.477	-0.477	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.053	-0.003	12.799	-1.934	-1.934	0.000	0.000	0.000	0.000
10	A	19	VAL	0	0.054	0.011	15.128	1.021	1.021	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.862	-0.923	16.003	17.600	17.600	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.851	-0.879	11.118	26.052	26.052	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.035	-0.016	11.815	2.190	2.190	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.039	-0.023	13.542	0.236	0.236	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.022	-0.031	11.352	-0.424	-0.424	0.000	0.000	0.000	0.000
16	A	25	PHE	0	0.011	0.003	8.280	1.048	1.048	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.023	-0.015	10.810	0.131	0.131	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.880	0.943	13.995	-19.174	-19.174	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.868	-0.913	8.047	39.105	39.105	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.033	0.000	11.478	0.687	0.687	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.027	0.005	13.324	-1.963	-1.963	0.000	0.000	0.000	0.000
22	A	31	GLY	0	-0.021	-0.015	16.159	-0.551	-0.551	0.000	0.000	0.000	0.000
23	A	32	CYS	0	-0.026	-0.007	16.450	-1.067	-1.067	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.058	0.027	18.130	0.579	0.579	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.940	-0.968	19.080	13.768	13.768	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.004	0.003	20.195	-0.486	-0.486	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.015	-0.004	17.285	0.263	0.263	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.859	-0.934	19.748	13.852	13.852	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.892	-0.943	22.931	12.649	12.649	0.000	0.000	0.000	0.000
30	A	39	PHE	0	-0.039	-0.048	17.394	0.045	0.045	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.019	0.009	19.618	0.039	0.039	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.027	-0.007	21.612	-0.366	-0.366	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.088	-0.045	23.408	-0.531	-0.531	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.966	-0.971	22.062	12.555	12.555	0.000	0.000	0.000	0.000
35	A	44	ILE	0	-0.061	-0.027	17.558	0.174	0.174	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.807	-0.906	16.840	17.840	17.840	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.034	-0.005	14.126	0.221	0.221	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.022	-0.023	14.788	0.661	0.661	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.018	-0.002	17.708	-0.528	-0.528	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.001	-0.002	12.454	-0.421	-0.421	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.039	-0.019	13.255	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.845	0.925	16.563	-14.515	-14.515	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.010	0.015	18.356	-0.956	-0.956	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.948	0.971	19.694	-12.567	-12.567	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.851	-0.951	22.275	12.038	12.038	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.990	0.995	23.441	-11.003	-11.003	0.000	0.000	0.000	0.000
47	A	56	HIS	0	-0.003	0.000	23.701	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.033	0.025	19.347	-0.186	-0.186	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.005	0.004	23.787	-0.232	-0.232	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.097	-0.051	26.742	-0.337	-0.337	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.022	-0.011	27.064	-0.253	-0.253	0.000	0.000	0.000	0.000
52	A	61	MET	0	0.000	0.008	21.626	0.017	0.017	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.009	0.027	26.539	0.075	0.075	0.000	0.000	0.000	0.000
54	A	63	MET	0	-0.044	0.011	20.276	0.157	0.157	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.954	0.966	25.285	-11.855	-11.855	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.072	0.016	24.189	0.526	0.526	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.001	0.009	23.028	0.426	0.426	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.006	-0.024	19.714	0.659	0.659	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.084	0.039	18.893	0.938	0.938	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.025	-0.019	19.439	0.612	0.612	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.828	0.901	16.147	-16.714	-16.714	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.035	0.023	14.647	1.590	1.590	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.011	-0.004	14.457	1.211	1.211	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.041	0.028	15.487	0.723	0.723	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.941	0.981	7.196	-36.913	-36.913	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.055	0.030	10.430	2.831	2.831	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.974	-0.990	11.789	18.507	18.507	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.114	-0.066	10.316	0.970	0.970	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.029	-0.006	6.238	1.353	1.353	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.904	0.965	8.565	-21.549	-21.549	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)