FMO DATABASE

FMODB ID: P5N5Z

Calculation Name: 1WMH-A-Xray31

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: 2018-09-06

Reference:

DOI:

Apendix: None

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-738522.767155
FMO2-HF: Nuclear repulsion	698170.517153
FMO2-HF: Total energy	-40352.250001
FMO2-MP2: Total energy	-40464.773989

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:15:ACE)

Summations of interaction energy for fragment #1(A:15: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.
-1.137	-0.339	-0.011	-0.363	-0.423	0

Interaction energy analysis for fragmet #1(A:15:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.019

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	A	17	VAL	0	0.057	0.055	3.861	0.904	1.702	-0.011	-0.363	-0.423
4	A	18	ARG	1	0.787	0.894	7.096	0.306	0.306	0.000	0.000	0.000
5	A	19	VAL	0	0.033	0.011	9.267	0.113	0.113	0.000	0.000	0.000
6	A	20	LYS	1	0.885	0.949	12.833	0.139	0.139	0.000	0.000	0.000
7	A	21	ALA	0	0.036	0.006	15.977	0.014	0.014	0.000	0.000	0.000
8	A	22	TYR	0	-0.009	0.000	18.851	0.019	0.019	0.000	0.000	0.000
9	A	23	TYR	0	0.025	-0.029	22.345	0.001	0.001	0.000	0.000	0.000
10	A	24	ARG	1	0.885	0.930	25.134	0.097	0.097	0.000	0.000	0.000
11	A	25	GLY	0	-0.005	0.001	27.226	0.006	0.006	0.000	0.000	0.000
12	A	26	ASP	-1	-0.831	-0.873	24.667	-0.089	-0.089	0.000	0.000	0.000
13	A	27	ILE	0	-0.058	-0.035	19.315	-0.008	-0.008	0.000	0.000	0.000
14	A	28	MET	0	-0.020	-0.007	19.165	0.004	0.004	0.000	0.000	0.000
15	A	29	ILE	0	-0.032	-0.013	12.944	-0.007	-0.007	0.000	0.000	0.000
16	A	30	THR	0	-0.001	0.004	13.162	-0.009	-0.009	0.000	0.000	0.000
17	A	31	HIS	0	-0.025	-0.018	7.186	0.077	0.077	0.000	0.000	0.000
18	A	32	PHE	0	0.040	0.022	8.691	0.111	0.111	0.000	0.000	0.000
19	A	33	GLU	-1	-0.832	-0.912	6.072	-2.431	-2.431	0.000	0.000	0.000
20	A	34	PRO	0	0.020	0.010	4.881	0.397	0.397	0.000	0.000	0.000
21	A	35	SER	0	-0.010	0.007	7.971	0.217	0.217	0.000	0.000	0.000
22	A	36	ILE	0	-0.044	-0.001	10.834	0.147	0.147	0.000	0.000	0.000
23	A	37	SER	0	0.041	0.027	12.849	0.026	0.026	0.000	0.000	0.000
24	A	38	PHE	0	0.065	0.005	16.391	-0.020	-0.020	0.000	0.000	0.000
25	A	39	GLU	-1	-0.940	-0.964	18.373	-0.195	-0.195	0.000	0.000	0.000
26	A	40	GLY	0	0.038	0.016	16.937	0.009	0.009	0.000	0.000	0.000
27	A	41	LEU	0	0.015	0.017	13.970	-0.002	-0.002	0.000	0.000	0.000
28	A	42	CYS	0	-0.058	-0.035	16.718	0.025	0.025	0.000	0.000	0.000
29	A	43	ASN	0	0.002	-0.019	20.036	0.032	0.032	0.000	0.000	0.000
30	A	44	GLU	-1	-0.827	-0.889	15.302	-0.340	-0.340	0.000	0.000	0.000
31	A	45	VAL	0	-0.005	-0.013	18.166	0.021	0.021	0.000	0.000	0.000
32	A	46	ARG	1	0.839	0.925	20.121	0.189	0.189	0.000	0.000	0.000
33	A	47	ASP	-1	-0.912	-0.939	20.767	-0.189	-0.189	0.000	0.000	0.000
34	A	48	MET	0	-0.042	-0.018	16.823	0.002	0.002	0.000	0.000	0.000
35	A	49	CYS	0	-0.091	-0.038	21.464	0.019	0.019	0.000	0.000	0.000
36	A	50	SER	0	-0.063	-0.021	24.642	0.019	0.019	0.000	0.000	0.000
37	A	51	PHE	0	-0.072	-0.038	25.284	0.014	0.014	0.000	0.000	0.000
38	A	52	ASP	-1	-0.875	-0.936	27.609	-0.106	-0.106	0.000	0.000	0.000
39	A	53	ASN	0	-0.020	-0.055	27.420	-0.015	-0.015	0.000	0.000	0.000
40	A	54	GLU	-1	-0.968	-0.971	28.430	-0.096	-0.096	0.000	0.000	0.000
41	A	55	GLN	0	-0.001	0.023	28.443	0.008	0.008	0.000	0.000	0.000
42	A	56	LEU	0	0.000	0.007	28.340	-0.011	-0.011	0.000	0.000	0.000
43	A	57	PHE	0	-0.075	-0.060	22.532	0.006	0.006	0.000	0.000	0.000
44	A	58	THR	0	0.004	0.018	26.146	-0.001	-0.001	0.000	0.000	0.000
45	A	59	MET	0	-0.015	0.013	20.050	-0.006	-0.006	0.000	0.000	0.000
46	A	60	LYS	1	0.873	0.923	22.395	0.098	0.098	0.000	0.000	0.000
47	A	61	TRP	0	0.004	0.006	16.759	-0.012	-0.012	0.000	0.000	0.000
48	A	62	ILE	0	-0.049	-0.012	19.159	0.015	0.015	0.000	0.000	0.000
49	A	63	ASP	-1	-0.770	-0.877	18.595	-0.075	-0.075	0.000	0.000	0.000
50	A	64	GLU	-1	-0.825	-0.917	18.474	0.003	0.003	0.000	0.000	0.000
51	A	65	GLU	-1	-0.925	-0.924	20.025	-0.014	-0.014	0.000	0.000	0.000
52	A	66	GLY	0	-0.032	0.000	22.598	0.004	0.004	0.000	0.000	0.000
53	A	67	ASP	-1	-0.784	-0.855	23.851	-0.050	-0.050	0.000	0.000	0.000
54	A	68	PRO	0	-0.075	-0.030	23.059	-0.012	-0.012	0.000	0.000	0.000
55	A	69	CYS	0	0.046	0.027	20.985	0.010	0.010	0.000	0.000	0.000
56	A	70	THR	0	-0.035	-0.025	21.875	-0.013	-0.013	0.000	0.000	0.000
57	A	71	VAL	0	0.025	0.034	18.236	0.003	0.003	0.000	0.000	0.000
58	A	72	SER	0	-0.015	-0.012	21.532	-0.004	-0.004	0.000	0.000	0.000
59	A	73	SER	0	-0.018	-0.025	21.750	0.007	0.007	0.000	0.000	0.000
60	A	74	GLN	0	0.061	0.021	16.149	-0.006	-0.006	0.000	0.000	0.000
61	A	75	LEU	0	0.001	0.013	18.109	-0.017	-0.017	0.000	0.000	0.000
62	A	76	GLU	-1	-0.784	-0.874	18.785	-0.142	-0.142	0.000	0.000	0.000
63	A	77	LEU	0	0.011	0.024	14.302	0.006	0.006	0.000	0.000	0.000
64	A	78	GLU	-1	-0.832	-0.913	13.982	-0.265	-0.265	0.000	0.000	0.000
65	A	79	GLU	-1	-0.734	-0.813	13.863	-0.119	-0.119	0.000	0.000	0.000
66	A	80	ALA	0	-0.009	0.017	14.730	0.014	0.014	0.000	0.000	0.000
67	A	81	PHE	0	0.043	0.008	9.822	-0.027	-0.027	0.000	0.000	0.000
68	A	82	ARG	1	0.817	0.869	10.091	0.082	0.082	0.000	0.000	0.000
69	A	83	LEU	0	-0.013	-0.013	11.857	0.057	0.057	0.000	0.000	0.000
70	A	84	TYR	0	0.004	0.041	6.243	-0.012	-0.012	0.000	0.000	0.000
71	A	85	GLU	-1	-0.925	-0.966	5.326	-0.331	-0.331	0.000	0.000	0.000
72	A	86	LEU	0	-0.085	-0.029	8.785	0.128	0.128	0.000	0.000	0.000
73	A	87	ASN	0	-0.048	-0.034	12.132	0.070	0.070	0.000	0.000	0.000
74	A	88	LYS	1	0.874	0.959	9.595	-0.216	-0.216	0.000	0.000	0.000
75	A	89	ASP	-1	-0.700	-0.799	10.674	-0.024	-0.024	0.000	0.000	0.000
76	A	90	SER	0	-0.041	-0.034	9.636	0.017	0.017	0.000	0.000	0.000
77	A	91	GLU	-1	-0.838	-0.932	10.223	-0.205	-0.205	0.000	0.000	0.000
78	A	92	LEU	0	0.036	0.046	11.941	0.037	0.037	0.000	0.000	0.000
79	A	93	LEU	0	-0.040	-0.024	13.464	-0.021	-0.021	0.000	0.000	0.000
80	A	94	ILE	0	0.030	0.005	15.370	0.009	0.009	0.000	0.000	0.000
81	A	95	HIS	0	-0.012	0.005	18.973	-0.001	-0.001	0.000	0.000	0.000
82	A	96	VAL	0	0.032	0.011	21.700	-0.003	-0.003	0.000	0.000	0.000
83	A	97	PHE	0	-0.035	-0.029	24.146	0.014	0.014	0.000	0.000	0.000
84	A	98	PRO	0	0.002	0.004	27.811	-0.002	-0.002	0.000	0.000	0.000
85	A	99	NME	0	0.012	0.015	29.697	0.006	0.006	0.000	0.000	0.000
86	A	100	HOH	0	0.020	0.008	18.560	0.003	0.003	0.000	0.000	0.000
87	A	101	HOH	0	-0.002	-0.009	18.227	0.008	0.008	0.000	0.000	0.000
88	A	102	HOH	0	-0.033	-0.030	20.941	0.005	0.005	0.000	0.000	0.000
89	A	103	HOH	0	0.009	0.009	26.411	-0.002	-0.002	0.000	0.000	0.000
90	A	104	HOH	0	-0.026	-0.037	23.716	-0.001	-0.001	0.000	0.000	0.000
91	A	105	HOH	0	-0.067	-0.054	26.875	0.001	0.001	0.000	0.000	0.000
92	A	106	HOH	0	0.004	0.001	15.548	-0.006	-0.006	0.000	0.000	0.000
93	A	107	HOH	0	0.010	-0.003	14.693	-0.005	-0.005	0.000	0.000	0.000
94	A	108	HOH	0	0.013	-0.004	15.780	0.004	0.004	0.000	0.000	0.000
95	A	109	HOH	0	0.025	0.004	18.107	-0.005	-0.005	0.000	0.000	0.000
96	A	110	HOH	0	-0.091	-0.055	21.558	-0.004	-0.004	0.000	0.000	0.000
97	A	111	HOH	0	-0.034	-0.021	20.890	0.000	0.000	0.000	0.000	0.000
98	A	112	HOH	0	-0.019	-0.017	13.685	-0.005	-0.005	0.000	0.000	0.000
99	A	113	HOH	0	-0.024	-0.028	13.807	-0.012	-0.012	0.000	0.000	0.000
100	A	114	HOH	0	0.002	0.005	28.321	-0.001	-0.001	0.000	0.000	0.000
101	A	115	HOH	0	0.023	0.019	18.501	-0.006	-0.006	0.000	0.000	0.000
102	A	116	HOH	0	0.027	0.016	22.754	-0.003	-0.003	0.000	0.000	0.000
103	A	117	HOH	0	-0.010	-0.007	27.106	0.002	0.002	0.000	0.000	0.000
104	A	118	HOH	0	-0.020	-0.007	26.721	-0.005	-0.005	0.000	0.000	0.000
105	A	119	HOH	0	-0.052	-0.034	12.150	0.040	0.040	0.000	0.000	0.000
106	A	120	HOH	0	-0.039	-0.030	12.318	-0.005	-0.005	0.000	0.000	0.000
107	A	121	HOH	0	-0.065	-0.042	28.828	0.002	0.002	0.000	0.000	0.000
108	A	122	HOH	0	-0.070	-0.038	17.986	0.008	0.008	0.000	0.000	0.000
109	A	123	HOH	0	-0.040	-0.039	23.448	0.001	0.001	0.000	0.000	0.000
110	A	124	HOH	0	-0.017	-0.006	17.063	-0.006	-0.006	0.000	0.000	0.000
111	A	125	HOH	0	-0.062	-0.037	29.362	0.001	0.001	0.000	0.000	0.000
112	A	126	HOH	0	0.010	0.018	13.691	-0.008	-0.008	0.000	0.000	0.000
113	A	127	HOH	0	-0.026	-0.022	17.484	-0.006	-0.006	0.000	0.000	0.000
114	A	129	HOH	0	-0.021	-0.016	7.780	0.082	0.082	0.000	0.000	0.000
115	A	130	HOH	0	-0.017	-0.014	10.655	0.006	0.006	0.000	0.000	0.000
116	A	131	HOH	0	-0.048	-0.038	16.558	-0.015	-0.015	0.000	0.000	0.000
117	A	132	HOH	0	-0.056	-0.043	20.854	0.001	0.001	0.000	0.000	0.000
118	A	133	HOH	0	-0.032	-0.018	26.993	0.002	0.002	0.000	0.000	0.000
119	A	135	HOH	0	-0.026	-0.027	15.702	-0.004	-0.004	0.000	0.000	0.000
120	A	136	HOH	0	0.048	0.028	10.530	-0.035	-0.035	0.000	0.000	0.000
121	A	137	HOH	0	-0.027	-0.016	15.250	-0.003	-0.003	0.000	0.000	0.000
122	A	139	HOH	0	-0.055	-0.046	28.358	-0.002	-0.002	0.000	0.000	0.000
123	A	140	HOH	0	-0.052	-0.044	28.486	0.003	0.003	0.000	0.000	0.000
124	A	142	HOH	0	-0.013	-0.012	15.987	0.006	0.006	0.000	0.000	0.000
125	A	144	HOH	0	-0.016	-0.007	17.638	-0.009	-0.009	0.000	0.000	0.000
126	A	145	HOH	0	0.005	-0.005	28.635	0.002	0.002	0.000	0.000	0.000
127	A	148	HOH	0	-0.072	-0.051	14.799	0.006	0.006	0.000	0.000	0.000
128	A	149	HOH	0	-0.004	-0.010	14.434	0.015	0.015	0.000	0.000	0.000
129	A	151	HOH	0	-0.027	-0.018	6.735	-0.020	-0.020	0.000	0.000	0.000
130	A	157	HOH	0	0.044	0.018	26.294	0.002	0.002	0.000	0.000	0.000
131	A	160	HOH	0	-0.017	-0.007	12.250	-0.003	-0.003	0.000	0.000	0.000
132	A	161	HOH	0	-0.015	-0.015	14.760	0.019	0.019	0.000	0.000	0.000
133	A	165	HOH	0	-0.039	-0.037	6.918	0.100	0.100	0.000	0.000	0.000
134	A	166	HOH	0	-0.036	-0.023	22.749	0.005	0.005	0.000	0.000	0.000
135	A	167	HOH	0	-0.058	-0.033	32.500	0.001	0.001	0.000	0.000	0.000
136	A	168	HOH	0	0.043	0.031	30.255	-0.001	-0.001	0.000	0.000	0.000
137	A	169	HOH	0	-0.040	-0.037	4.875	0.273	0.273	0.000	0.000	0.000
138	A	170	HOH	0	-0.014	-0.004	8.105	0.029	0.029	0.000	0.000	0.000
139	A	173	HOH	0	0.061	0.051	33.085	-0.001	-0.001	0.000	0.000	0.000
140	A	174	HOH	0	0.035	0.032	19.265	0.012	0.012	0.000	0.000	0.000
141	A	176	HOH	0	-0.015	-0.012	20.899	-0.012	-0.012	0.000	0.000	0.000
142	A	178	HOH	0	0.004	0.001	30.271	0.000	0.000	0.000	0.000	0.000
143	A	184	HOH	0	-0.031	-0.017	25.640	-0.001	-0.001	0.000	0.000	0.000
144	A	186	HOH	0	-0.038	-0.020	15.166	0.013	0.013	0.000	0.000	0.000
145	A	187	HOH	0	0.039	0.025	12.257	-0.015	-0.015	0.000	0.000	0.000
146	B	96	HOH	0	-0.037	-0.024	25.019	0.001	0.001	0.000	0.000	0.000
147	B	98	HOH	0	-0.027	-0.023	19.827	0.002	0.002	0.000	0.000	0.000
148	B	105	HOH	0	-0.031	-0.028	27.967	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE)