FMO DATABASE

FMODB ID: 8N59Y

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	OptH
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	-1028069.082843
FMO2-HF: Nuclear repulsion	979948.139307
FMO2-HF: Total energy	-48120.943536
FMO2-MP2: Total energy	-48263.815986

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.
0.076	0.904	0.004	-0.335	-0.497	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 : 0.031 / q_NPA : 0.005

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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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	0.023	0.008	3.798	-1.205	-0.377	0.004	-0.335	-0.497	0.001
4	B	74	VAL	0	-0.043	-0.001	5.689	0.535	0.535	0.000	0.000	0.000	0.000
5	B	75	ARG	1	0.941	0.967	7.513	0.600	0.600	0.000	0.000	0.000	0.000
6	B	76	PRO	0	0.029	0.009	8.032	0.090	0.090	0.000	0.000	0.000	0.000
7	B	77	GLN	0	-0.009	0.010	10.728	-0.040	-0.040	0.000	0.000	0.000	0.000
8	B	78	VAL	0	-0.022	-0.006	14.511	0.012	0.012	0.000	0.000	0.000	0.000
9	B	79	PRO	0	0.024	-0.011	16.366	0.022	0.022	0.000	0.000	0.000	0.000
10	B	80	LEU	0	-0.014	0.008	18.635	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	81	ARG	1	0.850	0.925	21.642	0.084	0.084	0.000	0.000	0.000	0.000
12	B	82	PRO	0	0.048	0.033	25.222	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	83	MET	0	0.008	0.020	28.784	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	84	THR	0	-0.009	-0.006	30.581	0.004	0.004	0.000	0.000	0.000	0.000
15	B	85	TYR	0	0.013	-0.019	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	86	LYS	1	0.862	0.911	32.924	0.052	0.052	0.000	0.000	0.000	0.000
17	B	87	ALA	0	0.031	0.031	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	88	ALA	0	0.073	0.028	31.115	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	89	LEU	0	-0.012	0.025	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	90	ASP	-1	-0.840	-0.914	31.048	-0.062	-0.062	0.000	0.000	0.000	0.000
21	B	91	ILE	0	-0.003	-0.010	27.971	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	92	SER	0	-0.030	-0.032	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	93	HIS	0	0.032	-0.005	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	94	PHE	0	0.042	0.036	27.931	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	95	LEU	0	-0.013	-0.016	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	96	LYS	1	0.928	0.972	33.668	0.050	0.050	0.000	0.000	0.000	0.000
27	B	97	GLU	-1	-0.994	-0.991	34.476	-0.072	-0.072	0.000	0.000	0.000	0.000
28	B	98	LYS	1	0.861	0.936	29.867	0.093	0.093	0.000	0.000	0.000	0.000
29	B	99	GLY	0	0.004	0.013	34.370	0.000	0.000	0.000	0.000	0.000	0.000
30	B	100	GLY	0	-0.047	-0.021	33.814	0.001	0.001	0.000	0.000	0.000	0.000
31	B	101	LEU	0	-0.004	-0.005	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	102	GLU	-1	-0.801	-0.905	36.766	-0.040	-0.040	0.000	0.000	0.000	0.000
33	B	103	GLY	0	-0.042	-0.017	40.382	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	104	LEU	0	-0.003	0.002	35.576	0.002	0.002	0.000	0.000	0.000	0.000
35	B	105	ILE	0	0.002	0.003	40.205	0.001	0.001	0.000	0.000	0.000	0.000
36	B	106	TRP	0	-0.005	-0.007	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	107	SER	0	-0.011	-0.022	37.016	0.001	0.001	0.000	0.000	0.000	0.000
38	B	108	GLN	0	0.115	0.055	34.892	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	109	ARG	1	0.877	0.928	27.218	0.059	0.059	0.000	0.000	0.000	0.000
40	B	110	ARG	1	0.912	0.935	32.020	0.045	0.045	0.000	0.000	0.000	0.000
41	B	111	GLN	0	0.028	0.013	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	112	GLU	-1	-0.848	-0.882	28.722	-0.048	-0.048	0.000	0.000	0.000	0.000
43	B	113	ILE	0	-0.040	-0.023	27.421	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	114	LEU	0	-0.015	0.003	27.405	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	115	ASP	-1	-0.773	-0.902	27.942	-0.055	-0.055	0.000	0.000	0.000	0.000
46	B	116	LEU	0	0.003	-0.012	24.091	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	117	TRP	0	-0.017	0.012	23.167	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	118	ILE	0	0.028	0.017	23.292	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	119	TYR	0	0.009	0.004	19.596	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	120	HIS	0	-0.016	-0.012	15.900	0.014	0.014	0.000	0.000	0.000	0.000
51	B	121	THR	0	-0.067	-0.040	18.563	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	122	GLN	0	-0.092	-0.044	20.517	0.005	0.005	0.000	0.000	0.000	0.000
53	B	123	GLY	0	0.055	0.039	21.052	0.008	0.008	0.000	0.000	0.000	0.000
54	B	124	TYR	0	-0.030	-0.022	21.740	0.010	0.010	0.000	0.000	0.000	0.000
55	B	125	PHE	0	0.053	0.017	23.854	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	126	PRO	0	-0.011	0.003	25.576	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	127	ASP	-1	-0.905	-0.950	28.572	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	128	TRP	0	0.025	0.005	29.242	0.004	0.004	0.000	0.000	0.000	0.000
59	B	129	GLN	0	-0.005	0.028	32.739	0.003	0.003	0.000	0.000	0.000	0.000
60	B	130	ASN	0	0.014	0.014	34.967	0.000	0.000	0.000	0.000	0.000	0.000
61	B	131	TYR	0	-0.037	-0.065	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	132	THR	0	-0.008	-0.001	41.704	0.001	0.001	0.000	0.000	0.000	0.000
63	B	133	PRO	0	0.008	-0.005	45.345	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	134	GLY	0	-0.046	0.001	46.966	0.000	0.000	0.000	0.000	0.000	0.000
65	B	135	PRO	0	0.018	-0.006	49.522	0.001	0.001	0.000	0.000	0.000	0.000
66	B	136	GLY	0	0.052	0.023	51.221	0.000	0.000	0.000	0.000	0.000	0.000
67	B	137	ILE	0	-0.073	-0.055	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	138	ARG	1	0.778	0.896	43.952	0.023	0.023	0.000	0.000	0.000	0.000
69	B	139	TYR	0	0.034	-0.007	44.183	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	140	PRO	0	0.023	0.027	39.697	0.001	0.001	0.000	0.000	0.000	0.000
71	B	141	LEU	0	0.009	-0.009	39.667	0.001	0.001	0.000	0.000	0.000	0.000
72	B	142	THR	0	0.002	0.005	35.002	0.002	0.002	0.000	0.000	0.000	0.000
73	B	143	PHE	0	0.009	0.006	38.348	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	144	GLY	0	0.052	0.008	37.590	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	145	TRP	0	-0.034	-0.019	33.010	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	146	CYS	0	-0.068	-0.038	37.402	0.003	0.003	0.000	0.000	0.000	0.000
77	B	147	PHE	0	0.000	0.001	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.867	0.929	40.100	0.031	0.031	0.000	0.000	0.000	0.000
79	B	149	LEU	0	-0.002	0.006	39.689	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	150	VAL	0	-0.019	-0.014	43.646	0.002	0.002	0.000	0.000	0.000	0.000
81	B	151	PRO	0	0.036	0.022	46.848	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	152	VAL	0	-0.034	-0.024	47.098	0.000	0.000	0.000	0.000	0.000	0.000
83	B	153	GLU	-1	-0.967	-0.984	49.452	-0.025	-0.025	0.000	0.000	0.000	0.000
84	B	154	PRO	0	-0.072	0.001	52.363	0.001	0.001	0.000	0.000	0.000	0.000
85	B	155	GLU	-1	-0.855	-0.963	54.066	-0.019	-0.019	0.000	0.000	0.000	0.000
86	B	156	LYS	1	0.805	0.918	51.612	0.022	0.022	0.000	0.000	0.000	0.000
87	B	157	VAL	0	0.023	0.011	54.917	0.000	0.000	0.000	0.000	0.000	0.000
88	B	179	ASP	-1	-0.881	-0.943	51.911	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	180	ALA	0	0.041	0.014	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	181	GLU	-1	-0.914	-0.948	47.254	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	182	LYS	1	0.909	0.956	47.761	0.015	0.015	0.000	0.000	0.000	0.000
92	B	183	GLU	-1	-0.832	-0.903	48.902	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	184	VAL	0	0.034	0.024	45.366	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	185	LEU	0	0.010	0.008	43.509	0.000	0.000	0.000	0.000	0.000	0.000
95	B	186	VAL	0	-0.001	0.012	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	187	TRP	0	0.023	0.011	35.589	0.001	0.001	0.000	0.000	0.000	0.000
97	B	188	ARG	1	0.853	0.933	41.043	0.035	0.035	0.000	0.000	0.000	0.000
98	B	189	PHE	0	0.008	-0.006	38.930	0.001	0.001	0.000	0.000	0.000	0.000
99	B	190	ASP	-1	-0.830	-0.926	42.028	-0.028	-0.028	0.000	0.000	0.000	0.000
100	B	191	SER	0	0.024	0.005	43.052	0.000	0.000	0.000	0.000	0.000	0.000
101	B	192	LYS	1	0.971	0.984	44.133	0.026	0.026	0.000	0.000	0.000	0.000
102	B	193	LEU	0	0.003	0.012	42.531	0.002	0.002	0.000	0.000	0.000	0.000
103	B	194	ALA	0	0.019	0.015	41.380	0.000	0.000	0.000	0.000	0.000	0.000
104	B	195	PHE	0	-0.060	-0.009	42.372	0.000	0.000	0.000	0.000	0.000	0.000
105	B	196	HIS	0	0.045	0.022	45.598	0.002	0.002	0.000	0.000	0.000	0.000
106	B	197	HIS	0	-0.024	0.002	42.482	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	198	MET	0	0.065	0.012	45.787	0.002	0.002	0.000	0.000	0.000	0.000
108	B	199	ALA	0	0.014	0.012	44.393	0.001	0.001	0.000	0.000	0.000	0.000
109	B	200	ARG	1	0.921	0.961	45.398	0.016	0.016	0.000	0.000	0.000	0.000
110	B	201	GLU	-1	-0.923	-0.976	47.448	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	202	LEU	0	-0.067	-0.014	49.422	0.001	0.001	0.000	0.000	0.000	0.000
112	B	203	HIS	1	0.846	0.924	47.954	0.015	0.015	0.000	0.000	0.000	0.000
113	B	204	PRO	0	0.082	0.046	48.276	0.000	0.000	0.000	0.000	0.000	0.000
114	B	205	GLU	-1	-0.849	-0.934	48.964	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	206	TYR	0	-0.061	-0.034	44.247	0.000	0.000	0.000	0.000	0.000	0.000
116	B	207	TYR	0	-0.089	-0.048	41.981	0.000	0.000	0.000	0.000	0.000	0.000
117	B	208	LYS	1	0.959	0.993	44.850	0.004	0.004	0.000	0.000	0.000	0.000

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