FMO DATABASE

FMODB ID: R8G18

Calculation Name: 1WMH-A-Xray372

Preferred Name: Protein kinase C iota

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMH

Chain ID: A

ChEMBL ID: CHEMBL2598

UniProt ID: P41743

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	83
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-601453.80568
FMO2-HF: Nuclear repulsion	566061.939301
FMO2-HF: Total energy	-35391.866379
FMO2-MP2: Total energy	-35491.607473

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:16:GLN)

Summations of interaction energy for fragment #1(A:16:GLN)

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.
-39.832	-32.976	16.053	-9.996	-12.91	-0.075

Interaction energy analysis for fragmet #1(A:16:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.032

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	A	18	ARG	1	0.797	0.901	3.859	-0.709	1.262	-0.006	-0.903	-1.062	0.005
4	A	19	VAL	0	0.007	0.009	5.276	-0.881	-0.856	-0.001	-0.003	-0.020	0.000
5	A	20	LYS	1	0.812	0.895	8.258	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	21	ALA	0	0.061	0.034	11.695	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	22	TYR	0	-0.031	-0.016	13.983	0.057	0.057	0.000	0.000	0.000	0.000
8	A	23	TYR	0	0.050	0.004	17.722	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.902	0.940	20.258	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.016	-0.003	22.492	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.916	-0.934	20.030	0.394	0.394	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.047	-0.038	15.669	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	28	MET	0	-0.034	-0.007	14.428	0.073	0.073	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.060	-0.040	8.906	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	30	THR	0	0.005	-0.014	7.582	0.485	0.485	0.000	0.000	0.000	0.000
16	A	31	HIS	0	-0.014	-0.014	2.817	-3.719	-2.036	0.539	-0.760	-1.461	0.008
17	A	32	PHE	0	0.060	0.037	3.511	-0.355	0.752	0.036	-0.287	-0.856	-0.001
18	A	33	GLU	-1	-0.826	-0.914	1.793	-33.163	-32.164	13.654	-6.861	-7.791	-0.085
19	A	34	PRO	0	0.007	-0.003	2.121	0.982	1.626	1.834	-0.994	-1.484	-0.002
20	A	35	SER	0	-0.054	-0.021	4.934	0.419	0.472	-0.001	-0.007	-0.044	0.000
21	A	36	ILE	0	-0.045	-0.005	7.509	0.315	0.315	0.000	0.000	0.000	0.000
22	A	37	SER	0	0.020	0.007	9.222	0.137	0.137	0.000	0.000	0.000	0.000
23	A	38	PHE	0	0.068	0.016	12.653	0.050	0.050	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.949	-0.965	14.536	-0.287	-0.287	0.000	0.000	0.000	0.000
25	A	40	GLY	0	0.021	0.009	12.464	0.083	0.083	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.019	0.010	9.142	0.143	0.143	0.000	0.000	0.000	0.000
27	A	42	CYS	0	-0.053	-0.031	11.921	0.176	0.176	0.000	0.000	0.000	0.000
28	A	43	ASN	0	-0.009	-0.012	14.820	0.123	0.123	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.832	-0.880	9.732	1.278	1.278	0.000	0.000	0.000	0.000
30	A	45	VAL	0	-0.018	-0.022	12.710	0.113	0.113	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.835	0.914	14.736	0.089	0.089	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.904	-0.932	14.915	0.465	0.465	0.000	0.000	0.000	0.000
33	A	48	MET	0	-0.015	-0.011	11.728	0.025	0.025	0.000	0.000	0.000	0.000
34	A	49	CYS	0	-0.089	-0.040	16.025	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	SER	0	-0.057	-0.024	19.280	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	51	PHE	0	-0.076	-0.038	20.169	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.854	-0.927	21.518	0.087	0.087	0.000	0.000	0.000	0.000
38	A	53	ASN	0	-0.051	-0.052	21.723	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.894	-0.947	22.783	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	55	GLN	0	-0.099	-0.030	23.399	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.012	0.011	23.434	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	57	PHE	0	-0.009	-0.008	17.659	0.029	0.029	0.000	0.000	0.000	0.000
43	A	58	THR	0	-0.045	-0.021	21.586	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	59	MET	0	0.016	0.020	15.426	0.064	0.064	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.908	0.956	18.320	0.055	0.055	0.000	0.000	0.000	0.000
46	A	61	TRP	0	0.046	0.027	14.277	0.041	0.041	0.000	0.000	0.000	0.000
47	A	62	ILE	0	-0.062	-0.026	15.875	0.022	0.022	0.000	0.000	0.000	0.000
48	A	63	ASP	-1	-0.781	-0.880	16.090	-0.301	-0.301	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.903	-0.959	17.138	-0.372	-0.372	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-1.009	-0.996	18.720	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	66	GLY	0	-0.054	-0.024	21.236	0.035	0.035	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.902	-0.948	22.153	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	68	PRO	0	-0.092	-0.049	20.664	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	69	CYS	0	0.007	-0.004	18.608	0.004	0.004	0.000	0.000	0.000	0.000
55	A	70	THR	0	-0.064	-0.048	18.864	0.004	0.004	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.028	0.001	14.689	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.046	-0.053	18.135	0.047	0.047	0.000	0.000	0.000	0.000
58	A	73	SER	0	-0.071	-0.066	18.501	0.003	0.003	0.000	0.000	0.000	0.000
59	A	74	GLN	0	0.003	-0.023	12.846	0.036	0.036	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.032	0.025	15.013	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.780	-0.848	16.247	-0.386	-0.386	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.014	0.018	10.580	0.017	0.017	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.873	-0.926	11.550	-1.038	-1.038	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.789	-0.856	12.060	-0.778	-0.778	0.000	0.000	0.000	0.000
65	A	80	ALA	0	-0.002	0.006	12.258	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	81	PHE	0	0.003	-0.015	7.841	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.782	0.857	8.978	0.515	0.515	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.008	-0.007	11.217	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	84	TYR	0	0.050	0.033	4.086	1.031	1.292	-0.001	-0.110	-0.150	0.000
70	A	85	GLU	-1	-0.895	-0.963	4.106	-5.582	-5.469	-0.001	-0.071	-0.042	0.000
71	A	86	LEU	0	-0.089	-0.032	7.855	0.266	0.266	0.000	0.000	0.000	0.000
72	A	87	ASN	0	-0.026	-0.018	11.527	0.125	0.125	0.000	0.000	0.000	0.000
73	A	88	LYS	1	0.726	0.852	8.687	0.887	0.887	0.000	0.000	0.000	0.000
74	A	89	ASP	-1	-0.844	-0.915	9.749	-0.420	-0.420	0.000	0.000	0.000	0.000
75	A	90	SER	0	-0.065	-0.042	8.226	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.824	-0.903	8.374	1.094	1.094	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.054	0.044	8.760	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.034	-0.010	10.432	0.232	0.232	0.000	0.000	0.000	0.000
79	A	94	ILE	0	0.012	-0.005	11.115	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	95	HIS	0	-0.003	0.007	14.754	0.112	0.112	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.003	-0.008	16.552	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	97	PHE	0	-0.036	-0.025	19.334	0.028	0.028	0.000	0.000	0.000	0.000
83	A	98	PRO	0	-0.007	0.004	22.859	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLN)