FMO DATABASE

FMODB ID: P89VY

Calculation Name: 3EAC-A-Xray21

Preferred Name: Tyrosine-protein kinase CSK

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3EAC

Chain ID: A

ChEMBL ID: CHEMBL2634

UniProt ID: P41240

Base Structure: X-ray

Registration Date: 2018-06-07

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	165
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-958333.976616
FMO2-HF: Nuclear repulsion	911473.795416
FMO2-HF: Total energy	-46860.181199
FMO2-MP2: Total energy	-46991.609972

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:73:ALA)

Summations of interaction energy for fragment #1(A:73:ALA)

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.
0.146	2.302	-0.018	-1.19	-0.949	0.002

Interaction energy analysis for fragmet #1(A:73:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	75	THR	0	-0.019	-0.011	3.817	0.957	2.824	-0.031	-1.127	-0.709	0.002
4	A	76	LYS	1	0.979	0.971	6.484	-0.552	-0.552	0.000	0.000	0.000	0.000
5	A	77	LEU	0	0.039	0.014	8.655	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	78	SER	0	-0.053	-0.025	6.780	-0.212	-0.212	0.000	0.000	0.000	0.000
7	A	79	LEU	0	0.019	0.014	3.416	-0.414	-0.125	0.013	-0.063	-0.240	0.000
8	A	80	MET	0	-0.027	0.011	7.791	0.073	0.073	0.000	0.000	0.000	0.000
9	A	81	PRO	0	0.017	0.018	11.477	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	82	TRP	0	0.090	0.020	13.643	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	83	PHE	0	-0.044	-0.004	11.831	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	84	HIS	0	0.031	0.003	13.082	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	85	GLY	0	0.005	0.026	13.996	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	86	LYS	1	0.914	0.964	14.684	0.310	0.310	0.000	0.000	0.000	0.000
15	A	87	ILE	0	0.022	0.031	17.426	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	88	THR	0	0.053	0.033	19.820	0.014	0.014	0.000	0.000	0.000	0.000
17	A	89	ARG	1	0.987	0.996	23.597	0.041	0.041	0.000	0.000	0.000	0.000
18	A	90	GLU	-1	-0.887	-0.949	26.081	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	91	GLN	0	0.061	0.024	21.782	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	92	ALA	0	0.061	0.028	22.840	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	93	GLU	-1	-0.767	-0.873	23.764	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	94	ARG	1	0.827	0.913	25.449	0.079	0.079	0.000	0.000	0.000	0.000
23	A	95	LEU	0	-0.059	-0.017	19.786	0.002	0.002	0.000	0.000	0.000	0.000
24	A	96	LEU	0	-0.066	-0.020	23.103	0.005	0.005	0.000	0.000	0.000	0.000
25	A	97	TYR	0	0.017	0.024	25.734	0.006	0.006	0.000	0.000	0.000	0.000
26	A	98	PRO	0	-0.016	-0.019	27.698	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	99	PRO	0	-0.024	-0.011	29.576	0.001	0.001	0.000	0.000	0.000	0.000
28	A	100	GLU	-1	-0.863	-0.927	27.161	0.000	0.000	0.000	0.000	0.000	0.000
29	A	101	THR	0	-0.001	-0.004	29.150	0.000	0.000	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.055	0.028	27.930	0.004	0.004	0.000	0.000	0.000	0.000
31	A	103	LEU	0	-0.109	-0.027	23.601	0.003	0.003	0.000	0.000	0.000	0.000
32	A	104	PHE	0	0.017	0.003	19.929	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.032	-0.020	19.074	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	106	VAL	0	-0.005	0.004	17.776	0.003	0.003	0.000	0.000	0.000	0.000
35	A	107	ARG	1	0.811	0.896	17.579	0.061	0.061	0.000	0.000	0.000	0.000
36	A	108	GLU	-1	-0.736	-0.821	15.797	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	109	SER	0	-0.021	0.031	19.194	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	110	THR	0	-0.007	0.014	19.754	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	111	ASN	0	-0.014	0.018	21.774	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	112	TYR	0	0.012	-0.005	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	113	PRO	0	0.008	0.040	17.592	0.000	0.000	0.000	0.000	0.000	0.000
42	A	114	GLY	0	0.022	-0.004	18.542	0.008	0.008	0.000	0.000	0.000	0.000
43	A	115	ASP	-1	-0.770	-0.869	19.300	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	116	TYR	0	0.015	0.016	15.863	0.000	0.000	0.000	0.000	0.000	0.000
45	A	117	THR	0	-0.035	-0.031	21.563	0.007	0.007	0.000	0.000	0.000	0.000
46	A	118	LEU	0	0.018	0.012	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	119	CYS	0	-0.048	-0.011	23.105	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	120	VAL	0	0.070	0.023	24.117	0.001	0.001	0.000	0.000	0.000	0.000
49	A	121	SER	0	-0.007	0.016	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	164	CYS	0	-0.038	-0.004	29.251	0.005	0.005	0.000	0.000	0.000	0.000
51	A	123	ASP	-1	-0.894	-0.951	32.582	0.002	0.002	0.000	0.000	0.000	0.000
52	A	124	GLY	0	-0.016	-0.001	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.899	0.952	33.318	0.011	0.011	0.000	0.000	0.000	0.000
54	A	126	VAL	0	-0.020	-0.008	27.390	0.003	0.003	0.000	0.000	0.000	0.000
55	A	127	GLU	-1	-0.872	-0.935	30.020	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	128	HIS	0	-0.084	-0.068	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	129	TYR	0	0.077	0.021	27.217	0.000	0.000	0.000	0.000	0.000	0.000
58	A	130	ARG	1	0.818	0.892	26.242	0.036	0.036	0.000	0.000	0.000	0.000
59	A	131	ILE	0	0.013	0.014	22.710	0.006	0.006	0.000	0.000	0.000	0.000
60	A	132	MET	0	-0.026	0.013	25.653	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	133	TYR	0	-0.014	-0.010	20.931	0.013	0.013	0.000	0.000	0.000	0.000
62	A	134	HIS	0	0.063	0.067	27.239	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	135	ALA	0	0.023	0.007	29.019	0.006	0.006	0.000	0.000	0.000	0.000
64	A	136	SER	0	-0.027	-0.024	23.585	0.007	0.007	0.000	0.000	0.000	0.000
65	A	137	LYS	1	0.863	0.962	24.027	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	138	LEU	0	-0.019	-0.005	20.667	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	139	SER	0	0.058	0.023	24.906	0.005	0.005	0.000	0.000	0.000	0.000
68	A	140	ILE	0	-0.075	-0.049	26.208	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	141	ASP	-1	-0.744	-0.887	28.928	0.029	0.029	0.000	0.000	0.000	0.000
70	A	142	GLU	-1	-0.934	-0.965	31.720	0.011	0.011	0.000	0.000	0.000	0.000
71	A	143	GLU	-1	-0.919	-0.924	32.855	0.029	0.029	0.000	0.000	0.000	0.000
72	A	144	VAL	0	0.022	0.019	28.703	0.005	0.005	0.000	0.000	0.000	0.000
73	A	145	TYR	0	-0.049	-0.045	28.005	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	146	PHE	0	0.018	0.004	23.017	0.009	0.009	0.000	0.000	0.000	0.000
75	A	147	GLU	-1	-0.892	-0.943	21.642	0.111	0.111	0.000	0.000	0.000	0.000
76	A	148	ASN	0	-0.025	-0.036	17.415	0.002	0.002	0.000	0.000	0.000	0.000
77	A	149	LEU	0	0.072	0.033	16.591	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	150	MET	0	-0.022	-0.011	13.180	0.022	0.022	0.000	0.000	0.000	0.000
79	A	151	GLN	0	0.064	0.052	17.164	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	152	LEU	0	0.040	0.050	20.468	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	153	VAL	0	0.003	-0.013	18.531	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	154	GLU	-1	-0.933	-0.948	19.733	0.161	0.161	0.000	0.000	0.000	0.000
83	A	155	HIS	0	0.021	0.013	21.377	0.004	0.004	0.000	0.000	0.000	0.000
84	A	156	TYR	0	0.012	0.004	24.533	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	157	THR	0	-0.070	-0.025	22.222	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	158	SER	0	-0.058	-0.015	24.636	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	159	ASP	-1	-0.942	-0.973	27.174	0.055	0.055	0.000	0.000	0.000	0.000
88	A	160	ALA	0	-0.039	-0.027	29.111	0.001	0.001	0.000	0.000	0.000	0.000
89	A	161	ASP	-1	-0.761	-0.865	30.807	0.046	0.046	0.000	0.000	0.000	0.000
90	A	162	GLY	0	0.069	0.054	32.509	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	163	LEU	0	-0.010	0.028	27.585	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	165	THR	0	-0.014	-0.026	30.162	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	166	ARG	1	0.958	1.005	28.108	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	167	LEU	0	-0.008	-0.017	22.327	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	168	ILE	0	-0.029	-0.004	23.878	0.009	0.009	0.000	0.000	0.000	0.000
96	A	169	LYS	1	0.935	0.967	22.741	0.004	0.004	0.000	0.000	0.000	0.000
97	A	170	PRO	0	0.004	0.020	18.112	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	171	LYS	1	0.923	0.971	19.536	0.049	0.049	0.000	0.000	0.000	0.000
99	A	172	VAL	0	-0.007	-0.006	15.462	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	173	MET	0	0.013	0.038	11.833	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	0	NME	0	0.003	0.000	9.460	0.025	0.025	0.000	0.000	0.000	0.000
102	A	1	HOH	0	-0.046	-0.027	36.198	0.000	0.000	0.000	0.000	0.000	0.000
103	A	2	HOH	0	0.013	0.008	26.643	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	3	HOH	0	-0.004	-0.012	23.526	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	4	HOH	0	-0.030	-0.021	23.068	0.000	0.000	0.000	0.000	0.000	0.000
106	A	5	HOH	0	0.002	0.014	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	7	HOH	0	-0.003	-0.017	31.701	0.000	0.000	0.000	0.000	0.000	0.000
108	A	8	HOH	0	0.035	0.021	9.268	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	9	HOH	0	0.001	0.000	17.119	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	10	HOH	0	-0.062	-0.060	15.293	0.012	0.012	0.000	0.000	0.000	0.000
111	A	11	HOH	0	-0.027	-0.021	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	12	HOH	0	0.047	0.022	30.158	0.002	0.002	0.000	0.000	0.000	0.000
113	A	13	HOH	0	-0.043	-0.047	24.933	0.000	0.000	0.000	0.000	0.000	0.000
114	A	18	HOH	0	-0.042	-0.029	25.770	0.001	0.001	0.000	0.000	0.000	0.000
115	A	20	HOH	0	-0.056	-0.037	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	21	HOH	0	-0.006	-0.020	16.707	0.000	0.000	0.000	0.000	0.000	0.000
117	A	22	HOH	0	-0.048	-0.029	32.495	0.002	0.002	0.000	0.000	0.000	0.000
118	A	23	HOH	0	-0.050	-0.041	29.471	0.002	0.002	0.000	0.000	0.000	0.000
119	A	24	HOH	0	-0.061	-0.038	32.170	0.001	0.001	0.000	0.000	0.000	0.000
120	A	25	HOH	0	-0.008	-0.024	28.347	0.000	0.000	0.000	0.000	0.000	0.000
121	A	26	HOH	0	-0.054	-0.060	18.206	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	27	HOH	0	-0.021	-0.018	25.970	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	30	HOH	0	0.008	0.000	26.311	0.003	0.003	0.000	0.000	0.000	0.000
124	A	31	HOH	0	0.030	0.025	11.102	0.010	0.010	0.000	0.000	0.000	0.000
125	A	33	HOH	0	-0.026	-0.019	22.302	0.001	0.001	0.000	0.000	0.000	0.000
126	A	34	HOH	0	-0.017	-0.011	31.681	0.002	0.002	0.000	0.000	0.000	0.000
127	A	35	HOH	0	0.046	0.013	32.890	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	36	HOH	0	0.021	0.014	12.954	0.025	0.025	0.000	0.000	0.000	0.000
129	A	37	HOH	0	-0.051	-0.031	29.581	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	38	HOH	0	0.010	0.006	25.354	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	39	HOH	0	-0.031	-0.018	33.612	0.002	0.002	0.000	0.000	0.000	0.000
132	A	40	HOH	0	-0.053	-0.029	35.554	0.001	0.001	0.000	0.000	0.000	0.000
133	A	42	HOH	0	0.041	0.028	24.734	0.004	0.004	0.000	0.000	0.000	0.000
134	A	43	HOH	0	-0.035	-0.038	9.358	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	47	HOH	0	-0.017	-0.007	28.297	0.001	0.001	0.000	0.000	0.000	0.000
136	A	56	HOH	0	-0.015	-0.021	16.056	0.015	0.015	0.000	0.000	0.000	0.000
137	A	60	HOH	0	-0.005	-0.012	17.824	0.006	0.006	0.000	0.000	0.000	0.000
138	A	62	HOH	0	0.049	0.032	30.860	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	65	HOH	0	-0.022	-0.020	19.267	0.000	0.000	0.000	0.000	0.000	0.000
140	A	66	HOH	0	0.000	0.002	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	HOH	0	-0.051	-0.042	22.096	0.002	0.002	0.000	0.000	0.000	0.000
142	A	181	HOH	0	-0.031	-0.018	9.762	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	182	HOH	0	-0.014	-0.015	24.006	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	HOH	0	-0.046	-0.029	27.622	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	184	HOH	0	-0.020	-0.015	18.596	0.003	0.003	0.000	0.000	0.000	0.000
146	A	185	HOH	0	0.020	0.015	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	186	HOH	0	-0.035	-0.023	31.923	0.001	0.001	0.000	0.000	0.000	0.000
148	A	187	HOH	0	-0.017	-0.019	21.538	0.003	0.003	0.000	0.000	0.000	0.000
149	A	190	HOH	0	-0.020	-0.028	17.349	0.001	0.001	0.000	0.000	0.000	0.000
150	A	191	HOH	0	0.024	0.017	17.778	0.004	0.004	0.000	0.000	0.000	0.000
151	A	193	HOH	0	-0.028	-0.022	22.367	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	195	HOH	0	-0.006	0.001	34.775	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	HOH	0	0.027	0.020	34.125	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	198	HOH	0	0.009	0.004	19.943	0.007	0.007	0.000	0.000	0.000	0.000
155	A	199	HOH	0	0.010	0.012	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	200	HOH	0	-0.045	-0.042	25.891	0.000	0.000	0.000	0.000	0.000	0.000
157	A	201	HOH	0	-0.036	-0.020	20.305	0.002	0.002	0.000	0.000	0.000	0.000
158	A	202	HOH	0	-0.043	-0.078	20.446	0.000	0.000	0.000	0.000	0.000	0.000
159	A	203	HOH	0	0.040	0.023	32.792	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	HOH	0	-0.072	-0.084	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	206	HOH	0	-0.019	-0.019	12.982	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	207	HOH	0	-0.024	-0.019	34.720	0.000	0.000	0.000	0.000	0.000	0.000
163	A	208	HOH	0	-0.042	-0.030	22.880	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	210	HOH	0	-0.006	-0.009	22.760	0.006	0.006	0.000	0.000	0.000	0.000
165	A	212	HOH	0	-0.037	-0.020	15.143	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:ALA)