FMO DATABASE

FMODB ID: P4LYN

Calculation Name: 1WMH-B-Xray31

Preferred Name: Protein kinase C iota

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMH

Chain ID: B

ChEMBL ID: CHEMBL2598

UniProt ID: P41743

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-690669.388217
FMO2-HF: Nuclear repulsion	653738.58206
FMO2-HF: Total energy	-36930.806157
FMO2-MP2: Total energy	-37039.52358

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(B:13:ACE)

Summations of interaction energy for fragment #1(B:13:ACE)

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.
1.827	3.014	-0.012	-0.528	-0.648	0

Interaction energy analysis for fragmet #1(B:13:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.007

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

Sort

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].
3	B	15	ILE	0	-0.005	0.010	3.836	0.516	1.603	-0.011	-0.523	-0.554
4	B	16	VAL	0	0.005	0.012	5.010	0.368	0.468	-0.001	-0.005	-0.094
5	B	17	GLU	-1	-0.832	-0.926	7.235	0.227	0.227	0.000	0.000	0.000
6	B	18	VAL	0	0.016	0.013	9.630	0.076	0.076	0.000	0.000	0.000
7	B	19	LYS	1	0.932	0.973	12.742	-0.143	-0.143	0.000	0.000	0.000
8	B	20	SER	0	-0.025	-0.038	15.987	0.020	0.020	0.000	0.000	0.000
9	B	21	LYS	1	0.928	0.968	18.558	-0.075	-0.075	0.000	0.000	0.000
10	B	22	PHE	0	0.011	0.011	22.059	-0.001	-0.001	0.000	0.000	0.000
11	B	23	ASP	-1	-0.829	-0.900	24.941	0.024	0.024	0.000	0.000	0.000
12	B	24	ALA	0	0.045	0.018	27.499	0.007	0.007	0.000	0.000	0.000
13	B	25	GLU	-1	-0.763	-0.823	24.780	0.014	0.014	0.000	0.000	0.000
14	B	26	PHE	0	-0.007	-0.025	20.856	0.009	0.009	0.000	0.000	0.000
15	B	27	ARG	1	0.824	0.916	20.578	-0.005	-0.005	0.000	0.000	0.000
16	B	28	ARG	1	0.856	0.908	13.575	-0.127	-0.127	0.000	0.000	0.000
17	B	29	PHE	0	0.019	0.018	14.287	-0.014	-0.014	0.000	0.000	0.000
18	B	30	ALA	0	0.042	0.013	10.371	0.039	0.039	0.000	0.000	0.000
19	B	31	LEU	0	0.009	0.018	10.112	0.006	0.006	0.000	0.000	0.000
20	B	32	PRO	0	0.063	0.041	8.262	-0.062	-0.062	0.000	0.000	0.000
21	B	33	ARG	1	0.888	0.925	5.132	0.489	0.489	0.000	0.000	0.000
22	B	34	ALA	0	-0.024	-0.013	7.201	0.207	0.207	0.000	0.000	0.000
23	B	35	SER	0	-0.002	-0.002	9.729	0.119	0.119	0.000	0.000	0.000
24	B	36	VAL	0	-0.006	0.024	10.297	0.094	0.094	0.000	0.000	0.000
25	B	37	SER	0	0.007	0.009	12.573	-0.017	-0.017	0.000	0.000	0.000
26	B	38	GLY	0	0.048	0.022	15.794	0.014	0.014	0.000	0.000	0.000
27	B	39	PHE	0	-0.020	-0.005	16.895	-0.002	-0.002	0.000	0.000	0.000
28	B	40	GLN	0	0.029	0.017	18.424	0.008	0.008	0.000	0.000	0.000
29	B	41	GLU	-1	-0.767	-0.885	17.950	-0.103	-0.103	0.000	0.000	0.000
30	B	42	PHE	0	0.013	0.008	12.887	-0.001	-0.001	0.000	0.000	0.000
31	B	43	SER	0	0.033	0.001	17.155	0.014	0.014	0.000	0.000	0.000
32	B	44	ARG	1	0.866	0.927	20.281	0.071	0.071	0.000	0.000	0.000
33	B	45	LEU	0	0.019	0.016	15.457	0.003	0.003	0.000	0.000	0.000
34	B	46	LEU	0	0.030	0.012	16.831	0.006	0.006	0.000	0.000	0.000
35	B	47	ARG	1	0.859	0.919	19.929	0.032	0.032	0.000	0.000	0.000
36	B	48	ALA	0	-0.051	-0.013	21.856	0.002	0.002	0.000	0.000	0.000
37	B	49	VAL	0	-0.009	0.002	18.562	0.003	0.003	0.000	0.000	0.000
38	B	50	HIS	0	-0.028	-0.010	21.450	0.008	0.008	0.000	0.000	0.000
39	B	51	GLN	0	0.020	0.028	24.476	0.008	0.008	0.000	0.000	0.000
40	B	52	ILE	0	0.018	0.034	25.309	0.002	0.002	0.000	0.000	0.000
41	B	53	PRO	0	-0.022	-0.015	27.430	0.000	0.000	0.000	0.000	0.000
42	B	54	GLY	0	0.031	0.002	28.383	0.002	0.002	0.000	0.000	0.000
43	B	55	LEU	0	-0.012	0.022	28.905	0.002	0.002	0.000	0.000	0.000
44	B	56	ASP	-1	-0.792	-0.858	28.436	-0.006	-0.006	0.000	0.000	0.000
45	B	57	VAL	0	-0.014	-0.010	24.538	0.002	0.002	0.000	0.000	0.000
46	B	58	LEU	0	-0.016	0.003	25.680	-0.002	-0.002	0.000	0.000	0.000
47	B	59	LEU	0	-0.034	-0.020	19.737	0.001	0.001	0.000	0.000	0.000
48	B	60	GLY	0	0.047	0.025	20.191	-0.001	-0.001	0.000	0.000	0.000
49	B	61	TYR	0	-0.034	-0.014	14.725	-0.014	-0.014	0.000	0.000	0.000
50	B	62	THR	0	-0.017	0.007	16.382	-0.014	-0.014	0.000	0.000	0.000
51	B	63	ASP	-1	-0.759	-0.870	14.839	0.242	0.242	0.000	0.000	0.000
52	B	64	ALA	0	0.001	-0.024	13.340	0.002	0.002	0.000	0.000	0.000
53	B	65	HIS	0	-0.038	-0.003	15.041	0.007	0.007	0.000	0.000	0.000
54	B	66	GLY	0	-0.034	-0.008	18.068	-0.018	-0.018	0.000	0.000	0.000
55	B	67	ASP	-1	-0.816	-0.878	19.698	0.124	0.124	0.000	0.000	0.000
56	B	68	LEU	0	-0.055	-0.027	19.545	0.012	0.012	0.000	0.000	0.000
57	B	69	LEU	0	0.011	-0.001	17.969	-0.013	-0.013	0.000	0.000	0.000
58	B	70	PRO	0	-0.002	0.008	20.079	-0.001	-0.001	0.000	0.000	0.000
59	B	71	LEU	0	0.001	0.003	16.042	0.006	0.006	0.000	0.000	0.000
60	B	72	THR	0	-0.017	-0.013	19.439	-0.012	-0.012	0.000	0.000	0.000
61	B	73	ASN	0	0.091	0.059	19.816	-0.002	-0.002	0.000	0.000	0.000
62	B	74	ASP	-1	-0.706	-0.839	17.210	-0.055	-0.055	0.000	0.000	0.000
63	B	75	ASP	-1	-0.838	-0.907	15.966	0.013	0.013	0.000	0.000	0.000
64	B	76	SER	0	-0.008	-0.012	16.015	0.020	0.020	0.000	0.000	0.000
65	B	77	LEU	0	0.010	0.004	13.015	0.025	0.025	0.000	0.000	0.000
66	B	78	HIS	0	0.000	-0.014	11.398	0.050	0.050	0.000	0.000	0.000
67	B	79	ARG	1	0.924	0.959	11.082	-0.045	-0.045	0.000	0.000	0.000
68	B	80	ALA	0	0.021	0.026	12.010	0.066	0.066	0.000	0.000	0.000
69	B	81	LEU	0	-0.100	-0.048	7.679	0.049	0.049	0.000	0.000	0.000
70	B	82	ALA	0	-0.010	-0.007	6.903	0.169	0.169	0.000	0.000	0.000
71	B	83	SER	0	-0.023	-0.002	8.782	-0.027	-0.027	0.000	0.000	0.000
72	B	84	GLY	0	0.038	0.024	9.625	-0.065	-0.065	0.000	0.000	0.000
73	B	85	PRO	0	-0.011	0.005	8.288	0.184	0.184	0.000	0.000	0.000
74	B	86	PRO	0	0.047	0.080	6.931	-0.156	-0.156	0.000	0.000	0.000
75	B	87	PRO	0	-0.049	-0.042	9.389	-0.047	-0.047	0.000	0.000	0.000
76	B	88	LEU	0	0.034	0.033	9.948	0.012	0.012	0.000	0.000	0.000
77	B	89	ARG	1	0.854	0.899	11.605	-0.301	-0.301	0.000	0.000	0.000
78	B	90	LEU	0	0.014	0.005	14.489	-0.004	-0.004	0.000	0.000	0.000
79	B	91	LEU	0	-0.019	-0.004	17.389	-0.002	-0.002	0.000	0.000	0.000
80	B	92	VAL	0	-0.016	-0.007	21.134	-0.006	-0.006	0.000	0.000	0.000
81	B	93	GLN	0	0.047	0.012	23.353	0.000	0.000	0.000	0.000	0.000
82	B	94	LYS	1	0.855	0.920	26.963	-0.014	-0.014	0.000	0.000	0.000
83	B	95	ARG	0	0.040	0.029	30.067	0.013	0.013	0.000	0.000	0.000
84	A	100	HOH	0	-0.007	-0.006	18.791	0.006	0.006	0.000	0.000	0.000
85	A	102	HOH	0	0.005	0.004	20.466	0.002	0.002	0.000	0.000	0.000
86	B	96	HOH	0	-0.071	-0.047	23.947	-0.002	-0.002	0.000	0.000	0.000
87	B	97	HOH	0	0.046	0.024	33.391	0.001	0.001	0.000	0.000	0.000
88	B	98	HOH	0	0.013	0.022	13.292	0.008	0.008	0.000	0.000	0.000
89	B	99	HOH	0	-0.001	-0.014	22.732	0.003	0.003	0.000	0.000	0.000
90	B	100	HOH	0	-0.033	-0.029	23.599	0.000	0.000	0.000	0.000	0.000
91	B	101	HOH	0	0.051	0.043	26.163	0.003	0.003	0.000	0.000	0.000
92	B	102	HOH	0	-0.030	-0.034	30.811	0.000	0.000	0.000	0.000	0.000
93	B	103	HOH	0	-0.003	-0.012	18.796	0.006	0.006	0.000	0.000	0.000
94	B	104	HOH	0	0.007	-0.003	31.346	0.001	0.001	0.000	0.000	0.000
95	B	105	HOH	0	-0.036	-0.027	27.901	0.001	0.001	0.000	0.000	0.000
96	B	106	HOH	0	0.065	0.080	26.487	0.001	0.001	0.000	0.000	0.000
97	B	107	HOH	0	0.044	0.040	24.790	0.000	0.000	0.000	0.000	0.000
98	B	108	HOH	0	0.008	0.009	18.099	0.000	0.000	0.000	0.000	0.000
99	B	109	HOH	0	-0.011	-0.005	27.318	-0.001	-0.001	0.000	0.000	0.000
100	B	110	HOH	0	0.007	-0.003	17.801	-0.001	-0.001	0.000	0.000	0.000
101	B	111	HOH	0	-0.003	-0.006	19.889	0.000	0.000	0.000	0.000	0.000
102	B	112	HOH	0	-0.036	-0.026	12.690	-0.018	-0.018	0.000	0.000	0.000
103	B	113	HOH	0	-0.046	-0.036	23.403	-0.002	-0.002	0.000	0.000	0.000
104	B	114	HOH	0	-0.086	-0.070	19.925	-0.002	-0.002	0.000	0.000	0.000
105	B	115	HOH	0	0.002	0.000	29.091	0.000	0.000	0.000	0.000	0.000
106	B	116	HOH	0	-0.008	-0.009	20.117	0.004	0.004	0.000	0.000	0.000
107	B	117	HOH	0	-0.019	-0.024	29.128	-0.001	-0.001	0.000	0.000	0.000
108	B	118	HOH	0	-0.033	-0.017	24.191	0.002	0.002	0.000	0.000	0.000
109	B	119	HOH	0	0.011	0.002	11.899	-0.014	-0.014	0.000	0.000	0.000
110	B	120	HOH	0	-0.022	-0.004	18.208	0.003	0.003	0.000	0.000	0.000
111	B	121	HOH	0	-0.082	-0.069	31.292	-0.001	-0.001	0.000	0.000	0.000
112	B	123	HOH	0	0.036	0.022	27.274	0.000	0.000	0.000	0.000	0.000
113	B	124	HOH	0	-0.030	-0.022	23.202	0.000	0.000	0.000	0.000	0.000
114	B	125	HOH	0	-0.047	-0.029	22.272	0.002	0.002	0.000	0.000	0.000
115	B	126	HOH	0	-0.010	-0.002	13.788	-0.029	-0.029	0.000	0.000	0.000
116	B	127	HOH	0	-0.003	-0.004	20.426	0.004	0.004	0.000	0.000	0.000
117	B	128	HOH	0	-0.026	-0.021	11.517	0.015	0.015	0.000	0.000	0.000
118	B	129	HOH	0	-0.009	-0.037	13.884	-0.018	-0.018	0.000	0.000	0.000
119	B	132	HOH	0	-0.037	-0.017	22.020	0.003	0.003	0.000	0.000	0.000
120	B	133	HOH	0	-0.053	-0.041	33.952	0.000	0.000	0.000	0.000	0.000
121	B	134	HOH	0	-0.035	-0.029	13.807	-0.020	-0.020	0.000	0.000	0.000
122	B	135	HOH	0	0.052	0.033	22.036	0.004	0.004	0.000	0.000	0.000
123	B	136	HOH	0	0.033	0.020	23.414	-0.005	-0.005	0.000	0.000	0.000
124	B	137	HOH	0	-0.002	0.004	15.419	-0.003	-0.003	0.000	0.000	0.000
125	B	139	HOH	0	-0.041	-0.027	22.761	0.000	0.000	0.000	0.000	0.000
126	B	140	HOH	0	-0.032	-0.027	15.668	0.010	0.010	0.000	0.000	0.000
127	B	141	HOH	0	0.011	0.007	7.624	-0.050	-0.050	0.000	0.000	0.000
128	B	143	HOH	0	0.012	0.014	5.628	-0.140	-0.140	0.000	0.000	0.000
129	B	147	HOH	0	0.008	0.008	20.751	0.003	0.003	0.000	0.000	0.000
130	B	151	HOH	0	0.028	0.014	12.280	-0.035	-0.035	0.000	0.000	0.000
131	B	152	HOH	0	-0.088	-0.050	16.762	-0.001	-0.001	0.000	0.000	0.000
132	B	153	HOH	0	-0.036	-0.021	19.755	-0.003	-0.003	0.000	0.000	0.000
133	B	154	HOH	0	-0.035	-0.026	32.730	-0.001	-0.001	0.000	0.000	0.000
134	B	155	HOH	0	-0.044	-0.039	19.777	0.004	0.004	0.000	0.000	0.000
135	B	156	HOH	0	-0.042	-0.025	18.555	0.000	0.000	0.000	0.000	0.000
136	B	157	HOH	0	0.033	0.026	35.196	0.001	0.001	0.000	0.000	0.000
137	B	158	HOH	0	-0.024	-0.017	25.587	-0.001	-0.001	0.000	0.000	0.000
138	B	161	HOH	0	-0.027	-0.018	27.662	0.002	0.002	0.000	0.000	0.000
139	B	162	HOH	0	-0.029	-0.009	27.401	0.002	0.002	0.000	0.000	0.000
140	B	163	HOH	0	-0.039	-0.033	27.605	0.002	0.002	0.000	0.000	0.000
141	B	164	HOH	0	-0.049	-0.051	29.055	0.001	0.001	0.000	0.000	0.000
142	B	165	HOH	0	0.014	0.005	8.997	-0.010	-0.010	0.000	0.000	0.000
143	B	167	HOH	0	-0.024	-0.012	31.374	0.000	0.000	0.000	0.000	0.000
144	B	168	HOH	0	0.000	0.014	15.963	0.007	0.007	0.000	0.000	0.000
145	B	169	HOH	0	0.008	0.005	12.806	0.019	0.019	0.000	0.000	0.000
146	B	170	HOH	0	-0.055	-0.039	12.315	-0.023	-0.023	0.000	0.000	0.000
147	B	171	HOH	0	-0.024	-0.013	7.445	0.059	0.059	0.000	0.000	0.000
148	B	174	HOH	0	-0.028	-0.013	23.089	0.001	0.001	0.000	0.000	0.000
149	B	178	HOH	0	-0.022	-0.024	23.954	0.000	0.000	0.000	0.000	0.000
150	B	182	HOH	0	0.031	0.003	24.108	0.002	0.002	0.000	0.000	0.000
151	B	183	HOH	0	-0.010	-0.025	11.686	-0.026	-0.026	0.000	0.000	0.000
152	B	184	HOH	0	0.006	-0.004	11.056	-0.002	-0.002	0.000	0.000	0.000
153	B	186	HOH	0	0.011	0.007	30.923	0.001	0.001	0.000	0.000	0.000
154	B	187	HOH	0	-0.036	-0.021	21.946	-0.001	-0.001	0.000	0.000	0.000
155	B	188	HOH	0	0.020	0.008	16.972	0.005	0.005	0.000	0.000	0.000
156	B	189	HOH	0	-0.006	-0.007	28.680	-0.001	-0.001	0.000	0.000	0.000
157	B	193	HOH	0	-0.007	-0.026	15.223	0.014	0.014	0.000	0.000	0.000
158	B	195	HOH	0	0.042	0.028	21.354	0.004	0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:ACE)