FMO DATABASE

FMODB ID: J2LQ9

Calculation Name: 4ORZ-B-Xray372

Preferred Name: Tyrosine-protein kinase HCK

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4ORZ

Chain ID: B

ChEMBL ID: CHEMBL3234

UniProt ID: P08631

Base Structure: X-ray

Registration Date: 2023-09-26

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1028424.158437
FMO2-HF: Nuclear repulsion	980302.487866
FMO2-HF: Total energy	-48121.670571
FMO2-MP2: Total energy	-48264.512909

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:71:GLY)

Summations of interaction energy for fragment #1(B:71:GLY)

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.
0.627	1.437	-0.004	-0.336	-0.47	0.001

Interaction energy analysis for fragmet #1(B:71:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.001

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	B	73	PRO	0	0.017	0.002	3.863	-0.556	0.254	-0.004	-0.336	-0.470	0.001
4	B	74	VAL	0	-0.051	-0.003	6.174	0.385	0.385	0.000	0.000	0.000	0.000
5	B	75	ARG	1	0.975	0.976	7.957	0.719	0.719	0.000	0.000	0.000	0.000
6	B	76	PRO	0	0.007	0.008	8.142	0.060	0.060	0.000	0.000	0.000	0.000
7	B	77	GLN	0	-0.028	-0.017	10.927	-0.065	-0.065	0.000	0.000	0.000	0.000
8	B	78	VAL	0	-0.004	0.004	14.756	0.026	0.026	0.000	0.000	0.000	0.000
9	B	79	PRO	0	0.008	-0.015	16.325	0.015	0.015	0.000	0.000	0.000	0.000
10	B	80	LEU	0	0.016	0.020	18.802	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	81	ARG	1	0.819	0.912	21.648	0.036	0.036	0.000	0.000	0.000	0.000
12	B	82	PRO	0	0.046	0.028	25.250	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	83	MET	0	-0.015	0.018	28.869	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	84	THR	0	-0.010	-0.020	30.460	0.003	0.003	0.000	0.000	0.000	0.000
15	B	85	TYR	0	0.000	-0.010	32.947	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	86	LYS	1	0.835	0.892	32.694	0.031	0.031	0.000	0.000	0.000	0.000
17	B	87	ALA	0	0.034	0.028	29.239	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	88	ALA	0	0.067	0.023	31.050	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	89	LEU	0	-0.006	0.022	33.293	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	90	ASP	-1	-0.807	-0.885	31.021	-0.041	-0.041	0.000	0.000	0.000	0.000
21	B	91	ILE	0	0.002	-0.006	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	92	SER	0	-0.012	-0.017	31.173	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	93	HIS	0	0.038	0.002	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	94	PHE	0	0.047	0.038	27.488	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	95	LEU	0	0.016	0.001	30.234	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	96	LYS	1	0.862	0.941	33.243	0.040	0.040	0.000	0.000	0.000	0.000
27	B	97	GLU	-1	-0.892	-0.935	33.098	-0.066	-0.066	0.000	0.000	0.000	0.000
28	B	98	LYS	1	0.741	0.862	30.145	0.076	0.076	0.000	0.000	0.000	0.000
29	B	99	GLY	0	0.014	0.010	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	100	GLY	0	-0.012	-0.008	33.523	0.002	0.002	0.000	0.000	0.000	0.000
31	B	101	LEU	0	-0.008	-0.006	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	102	GLU	-1	-0.820	-0.901	36.689	-0.034	-0.034	0.000	0.000	0.000	0.000
33	B	103	GLY	0	-0.034	-0.007	40.225	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	104	LEU	0	-0.003	0.011	35.714	0.001	0.001	0.000	0.000	0.000	0.000
35	B	105	ILE	0	0.022	0.007	40.029	0.002	0.002	0.000	0.000	0.000	0.000
36	B	106	TRP	0	0.012	0.008	37.543	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	107	SER	0	-0.015	-0.028	37.189	0.000	0.000	0.000	0.000	0.000	0.000
38	B	108	GLN	0	0.097	0.056	34.026	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	109	ARG	1	0.896	0.929	26.896	0.052	0.052	0.000	0.000	0.000	0.000
40	B	110	ARG	1	0.892	0.938	31.882	0.039	0.039	0.000	0.000	0.000	0.000
41	B	111	GLN	0	0.027	0.017	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	112	GLU	-1	-0.857	-0.898	29.092	-0.033	-0.033	0.000	0.000	0.000	0.000
43	B	113	ILE	0	-0.039	-0.023	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	114	LEU	0	0.005	0.017	27.259	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	115	ASP	-1	-0.775	-0.896	27.957	-0.033	-0.033	0.000	0.000	0.000	0.000
46	B	116	LEU	0	-0.007	-0.012	24.300	0.001	0.001	0.000	0.000	0.000	0.000
47	B	117	TRP	0	-0.016	0.004	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	118	ILE	0	0.020	0.017	23.318	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	119	TYR	0	0.017	0.014	19.585	0.004	0.004	0.000	0.000	0.000	0.000
50	B	120	HIS	0	-0.017	-0.010	16.620	0.021	0.021	0.000	0.000	0.000	0.000
51	B	121	THR	0	-0.065	-0.044	18.604	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	122	GLN	0	-0.071	-0.034	20.645	0.007	0.007	0.000	0.000	0.000	0.000
53	B	123	GLY	0	0.055	0.045	21.183	0.010	0.010	0.000	0.000	0.000	0.000
54	B	124	TYR	0	-0.021	-0.023	21.734	0.010	0.010	0.000	0.000	0.000	0.000
55	B	125	PHE	0	0.047	0.020	24.316	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	126	PRO	0	-0.017	-0.004	25.780	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	127	ASP	-1	-0.885	-0.954	28.647	0.005	0.005	0.000	0.000	0.000	0.000
58	B	128	TRP	0	0.055	0.030	29.448	0.001	0.001	0.000	0.000	0.000	0.000
59	B	129	GLN	0	-0.027	0.011	32.412	0.000	0.000	0.000	0.000	0.000	0.000
60	B	130	ASN	0	0.000	-0.003	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	131	TYR	0	-0.008	-0.030	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	132	THR	0	-0.024	-0.011	41.812	0.001	0.001	0.000	0.000	0.000	0.000
63	B	133	PRO	0	0.029	0.013	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	134	GLY	0	-0.002	0.016	46.881	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	135	PRO	0	-0.032	-0.030	49.607	0.001	0.001	0.000	0.000	0.000	0.000
66	B	136	GLY	0	0.068	0.044	51.407	0.000	0.000	0.000	0.000	0.000	0.000
67	B	137	ILE	0	-0.081	-0.054	47.330	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	138	ARG	1	0.760	0.874	44.118	0.016	0.016	0.000	0.000	0.000	0.000
69	B	139	TYR	0	0.063	0.014	44.192	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	140	PRO	0	0.005	0.016	39.557	0.002	0.002	0.000	0.000	0.000	0.000
71	B	141	LEU	0	-0.012	-0.023	39.996	0.001	0.001	0.000	0.000	0.000	0.000
72	B	142	THR	0	-0.018	-0.014	34.925	0.003	0.003	0.000	0.000	0.000	0.000
73	B	143	PHE	0	0.012	0.001	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	144	GLY	0	0.050	0.014	37.832	0.000	0.000	0.000	0.000	0.000	0.000
75	B	145	TRP	0	-0.008	-0.003	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	146	CYS	0	-0.075	-0.033	37.373	0.002	0.002	0.000	0.000	0.000	0.000
77	B	147	PHE	0	-0.013	-0.015	36.000	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.855	0.925	39.899	0.023	0.023	0.000	0.000	0.000	0.000
79	B	149	LEU	0	0.015	0.019	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	150	VAL	0	-0.013	-0.017	43.560	0.002	0.002	0.000	0.000	0.000	0.000
81	B	151	PRO	0	0.025	0.019	46.735	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	152	VAL	0	-0.030	-0.016	47.109	0.000	0.000	0.000	0.000	0.000	0.000
83	B	153	GLU	-1	-0.890	-0.926	49.356	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	154	PRO	0	-0.039	-0.008	52.303	0.001	0.001	0.000	0.000	0.000	0.000
85	B	155	GLU	-1	-0.883	-0.968	53.492	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	156	LYS	1	0.740	0.858	51.673	0.018	0.018	0.000	0.000	0.000	0.000
87	B	157	VAL	0	0.011	-0.002	54.710	0.000	0.000	0.000	0.000	0.000	0.000
88	B	179	ASP	-1	-0.816	-0.893	51.891	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	180	ALA	0	0.033	0.010	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	181	GLU	-1	-0.913	-0.949	47.154	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	182	LYS	1	0.844	0.915	48.057	0.010	0.010	0.000	0.000	0.000	0.000
92	B	183	GLU	-1	-0.802	-0.879	48.907	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	184	VAL	0	0.037	0.024	45.388	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	185	LEU	0	0.017	0.017	43.697	0.000	0.000	0.000	0.000	0.000	0.000
95	B	186	VAL	0	-0.011	-0.012	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	187	TRP	0	0.030	0.015	35.504	0.001	0.001	0.000	0.000	0.000	0.000
97	B	188	ARG	1	0.828	0.901	41.032	0.031	0.031	0.000	0.000	0.000	0.000
98	B	189	PHE	0	0.022	0.005	38.806	0.002	0.002	0.000	0.000	0.000	0.000
99	B	190	ASP	-1	-0.821	-0.901	41.949	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	191	SER	0	0.044	0.019	42.800	0.001	0.001	0.000	0.000	0.000	0.000
101	B	192	LYS	1	0.903	0.931	43.878	0.021	0.021	0.000	0.000	0.000	0.000
102	B	193	LEU	0	-0.007	0.018	42.225	0.002	0.002	0.000	0.000	0.000	0.000
103	B	194	ALA	0	0.019	0.013	41.228	0.001	0.001	0.000	0.000	0.000	0.000
104	B	195	PHE	0	-0.067	-0.029	42.186	0.001	0.001	0.000	0.000	0.000	0.000
105	B	196	HIS	0	0.074	0.030	45.504	0.001	0.001	0.000	0.000	0.000	0.000
106	B	197	HIS	0	-0.016	0.011	42.850	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	198	MET	0	0.055	0.008	46.049	0.001	0.001	0.000	0.000	0.000	0.000
108	B	199	ALA	0	0.011	0.019	44.283	0.001	0.001	0.000	0.000	0.000	0.000
109	B	200	ARG	1	0.881	0.935	45.926	0.001	0.001	0.000	0.000	0.000	0.000
110	B	201	GLU	-1	-0.935	-0.984	47.550	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	202	LEU	0	-0.038	-0.013	49.684	0.000	0.000	0.000	0.000	0.000	0.000
112	B	203	HIS	1	0.824	0.892	48.177	0.005	0.005	0.000	0.000	0.000	0.000
113	B	204	PRO	0	0.067	0.040	48.271	0.001	0.001	0.000	0.000	0.000	0.000
114	B	205	GLU	-1	-0.810	-0.884	49.117	0.000	0.000	0.000	0.000	0.000	0.000
115	B	206	TYR	0	-0.008	-0.007	44.329	0.001	0.001	0.000	0.000	0.000	0.000
116	B	207	TYR	0	-0.075	-0.028	42.018	0.001	0.001	0.000	0.000	0.000	0.000
117	B	208	LYS	1	0.917	0.962	44.904	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:71:GLY)