FMO DATABASE

FMODB ID: N29NQ

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	OptHSide
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	-1029055.41032
FMO2-HF: Nuclear repulsion	980933.937866
FMO2-HF: Total energy	-48121.472455
FMO2-MP2: Total energy	-48264.373477

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.
0.154	0.993	0.004	-0.336	-0.507	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 : 0.005

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

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	0.018	0.005	3.798	-1.164	-0.325	0.004	-0.336	-0.507	0.001
4	B	74	VAL	0	-0.044	-0.001	5.691	0.548	0.548	0.000	0.000	0.000	0.000
5	B	75	ARG	1	0.949	0.971	7.486	0.613	0.613	0.000	0.000	0.000	0.000
6	B	76	PRO	0	0.026	0.010	8.134	0.091	0.091	0.000	0.000	0.000	0.000
7	B	77	GLN	0	-0.027	-0.005	10.707	-0.031	-0.031	0.000	0.000	0.000	0.000
8	B	78	VAL	0	-0.007	-0.002	14.489	0.012	0.012	0.000	0.000	0.000	0.000
9	B	79	PRO	0	0.022	-0.006	16.379	0.021	0.021	0.000	0.000	0.000	0.000
10	B	80	LEU	0	0.002	0.013	18.622	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	81	ARG	1	0.830	0.911	21.624	0.094	0.094	0.000	0.000	0.000	0.000
12	B	82	PRO	0	0.041	0.030	25.206	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	83	MET	0	-0.003	0.014	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	84	THR	0	-0.001	-0.005	30.561	0.004	0.004	0.000	0.000	0.000	0.000
15	B	85	TYR	0	0.013	-0.010	32.937	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	86	LYS	1	0.842	0.888	32.839	0.057	0.057	0.000	0.000	0.000	0.000
17	B	87	ALA	0	0.021	0.029	29.285	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	88	ALA	0	0.070	0.028	31.107	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	89	LEU	0	-0.010	0.021	33.414	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	90	ASP	-1	-0.816	-0.890	31.154	-0.066	-0.066	0.000	0.000	0.000	0.000
21	B	91	ILE	0	0.004	-0.006	27.763	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	92	SER	0	-0.024	-0.026	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	93	HIS	0	0.039	0.001	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	94	PHE	0	0.031	0.026	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	95	LEU	0	-0.002	-0.011	30.489	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	96	LYS	1	0.889	0.956	33.659	0.052	0.052	0.000	0.000	0.000	0.000
27	B	97	GLU	-1	-0.919	-0.945	33.693	-0.079	-0.079	0.000	0.000	0.000	0.000
28	B	98	LYS	1	0.786	0.897	30.208	0.092	0.092	0.000	0.000	0.000	0.000
29	B	99	GLY	0	0.006	0.014	34.373	0.000	0.000	0.000	0.000	0.000	0.000
30	B	100	GLY	0	-0.046	-0.020	33.816	0.001	0.001	0.000	0.000	0.000	0.000
31	B	101	LEU	0	0.003	-0.001	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	102	GLU	-1	-0.793	-0.904	36.750	-0.043	-0.043	0.000	0.000	0.000	0.000
33	B	103	GLY	0	-0.032	-0.013	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	104	LEU	0	0.009	0.018	35.781	0.002	0.002	0.000	0.000	0.000	0.000
35	B	105	ILE	0	-0.004	-0.006	40.208	0.001	0.001	0.000	0.000	0.000	0.000
36	B	106	TRP	0	0.003	-0.005	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	107	SER	0	-0.012	-0.023	37.057	0.001	0.001	0.000	0.000	0.000	0.000
38	B	108	GLN	0	0.115	0.058	34.570	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	109	ARG	1	0.885	0.923	27.132	0.066	0.066	0.000	0.000	0.000	0.000
40	B	110	ARG	1	0.899	0.936	31.992	0.048	0.048	0.000	0.000	0.000	0.000
41	B	111	GLN	0	0.034	0.015	32.220	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	112	GLU	-1	-0.837	-0.873	28.772	-0.053	-0.053	0.000	0.000	0.000	0.000
43	B	113	ILE	0	-0.046	-0.027	27.425	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	114	LEU	0	-0.012	0.007	27.382	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	115	ASP	-1	-0.779	-0.906	27.921	-0.061	-0.061	0.000	0.000	0.000	0.000
46	B	116	LEU	0	0.003	-0.009	24.179	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	117	TRP	0	-0.014	0.012	23.143	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	118	ILE	0	0.019	0.014	23.274	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	119	TYR	0	0.015	0.010	19.166	0.000	0.000	0.000	0.000	0.000	0.000
50	B	120	HIS	0	-0.016	-0.011	16.225	0.012	0.012	0.000	0.000	0.000	0.000
51	B	121	THR	0	-0.062	-0.042	18.546	-0.020	-0.020	0.000	0.000	0.000	0.000
52	B	122	GLN	0	-0.077	-0.041	20.508	0.006	0.006	0.000	0.000	0.000	0.000
53	B	123	GLY	0	0.057	0.050	21.033	0.008	0.008	0.000	0.000	0.000	0.000
54	B	124	TYR	0	-0.029	-0.025	21.723	0.010	0.010	0.000	0.000	0.000	0.000
55	B	125	PHE	0	0.046	0.020	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	126	PRO	0	-0.009	0.004	25.589	0.000	0.000	0.000	0.000	0.000	0.000
57	B	127	ASP	-1	-0.887	-0.949	28.547	-0.026	-0.026	0.000	0.000	0.000	0.000
58	B	128	TRP	0	0.014	0.001	29.472	0.004	0.004	0.000	0.000	0.000	0.000
59	B	129	GLN	0	-0.014	0.001	32.502	0.003	0.003	0.000	0.000	0.000	0.000
60	B	130	ASN	0	-0.003	0.007	34.945	0.001	0.001	0.000	0.000	0.000	0.000
61	B	131	TYR	0	-0.024	-0.044	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	132	THR	0	0.005	0.003	41.681	0.001	0.001	0.000	0.000	0.000	0.000
63	B	133	PRO	0	0.008	-0.005	45.322	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	134	GLY	0	-0.045	0.004	46.940	0.000	0.000	0.000	0.000	0.000	0.000
65	B	135	PRO	0	0.003	-0.015	49.497	0.001	0.001	0.000	0.000	0.000	0.000
66	B	136	GLY	0	0.054	0.037	51.211	0.000	0.000	0.000	0.000	0.000	0.000
67	B	137	ILE	0	-0.089	-0.060	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	138	ARG	1	0.780	0.892	43.947	0.026	0.026	0.000	0.000	0.000	0.000
69	B	139	TYR	0	0.039	-0.005	44.163	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	140	PRO	0	0.021	0.025	39.612	0.001	0.001	0.000	0.000	0.000	0.000
71	B	141	LEU	0	0.014	-0.009	39.706	0.001	0.001	0.000	0.000	0.000	0.000
72	B	142	THR	0	-0.013	-0.004	34.920	0.002	0.002	0.000	0.000	0.000	0.000
73	B	143	PHE	0	0.020	0.010	38.330	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	144	GLY	0	0.061	0.013	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	145	TRP	0	-0.017	-0.005	32.799	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	146	CYS	0	-0.077	-0.045	37.388	0.003	0.003	0.000	0.000	0.000	0.000
77	B	147	PHE	0	-0.006	-0.006	36.124	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.876	0.937	40.085	0.033	0.033	0.000	0.000	0.000	0.000
79	B	149	LEU	0	0.001	0.008	39.592	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	150	VAL	0	-0.021	-0.014	43.625	0.002	0.002	0.000	0.000	0.000	0.000
81	B	151	PRO	0	0.044	0.027	46.826	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	152	VAL	0	-0.032	-0.023	46.976	0.000	0.000	0.000	0.000	0.000	0.000
83	B	153	GLU	-1	-0.907	-0.948	49.430	-0.026	-0.026	0.000	0.000	0.000	0.000
84	B	154	PRO	0	-0.052	0.002	52.136	0.001	0.001	0.000	0.000	0.000	0.000
85	B	155	GLU	-1	-0.860	-0.958	53.767	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	156	LYS	1	0.740	0.866	51.166	0.024	0.024	0.000	0.000	0.000	0.000
87	B	157	VAL	0	0.024	0.011	54.891	0.000	0.000	0.000	0.000	0.000	0.000
88	B	179	ASP	-1	-0.811	-0.895	51.559	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	180	ALA	0	0.043	0.011	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	181	GLU	-1	-0.917	-0.955	47.217	-0.018	-0.018	0.000	0.000	0.000	0.000
91	B	182	LYS	1	0.854	0.917	47.731	0.016	0.016	0.000	0.000	0.000	0.000
92	B	183	GLU	-1	-0.826	-0.889	48.894	-0.023	-0.023	0.000	0.000	0.000	0.000
93	B	184	VAL	0	0.031	0.024	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	185	LEU	0	0.009	0.004	43.548	0.000	0.000	0.000	0.000	0.000	0.000
95	B	186	VAL	0	0.000	0.009	42.529	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	187	TRP	0	0.028	0.015	35.482	0.001	0.001	0.000	0.000	0.000	0.000
97	B	188	ARG	1	0.830	0.910	41.024	0.039	0.039	0.000	0.000	0.000	0.000
98	B	189	PHE	0	0.018	0.003	38.864	0.001	0.001	0.000	0.000	0.000	0.000
99	B	190	ASP	-1	-0.808	-0.895	42.015	-0.030	-0.030	0.000	0.000	0.000	0.000
100	B	191	SER	0	0.045	0.019	43.044	0.000	0.000	0.000	0.000	0.000	0.000
101	B	192	LYS	1	0.906	0.927	44.124	0.031	0.031	0.000	0.000	0.000	0.000
102	B	193	LEU	0	-0.009	0.008	42.265	0.002	0.002	0.000	0.000	0.000	0.000
103	B	194	ALA	0	0.012	0.010	41.428	0.000	0.000	0.000	0.000	0.000	0.000
104	B	195	PHE	0	-0.069	-0.023	42.363	0.000	0.000	0.000	0.000	0.000	0.000
105	B	196	HIS	0	0.054	0.029	45.589	0.001	0.001	0.000	0.000	0.000	0.000
106	B	197	HIS	0	-0.011	0.006	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	198	MET	0	0.062	0.014	45.773	0.001	0.001	0.000	0.000	0.000	0.000
108	B	199	ALA	0	0.011	0.010	44.333	0.001	0.001	0.000	0.000	0.000	0.000
109	B	200	ARG	1	0.915	0.958	45.727	0.017	0.017	0.000	0.000	0.000	0.000
110	B	201	GLU	-1	-0.940	-0.980	47.430	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	202	LEU	0	-0.056	-0.011	49.528	0.001	0.001	0.000	0.000	0.000	0.000
112	B	203	HIS	1	0.822	0.892	48.029	0.017	0.017	0.000	0.000	0.000	0.000
113	B	204	PRO	0	0.072	0.042	48.255	0.000	0.000	0.000	0.000	0.000	0.000
114	B	205	GLU	-1	-0.816	-0.891	48.944	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	206	TYR	0	-0.056	-0.036	44.264	0.000	0.000	0.000	0.000	0.000	0.000
116	B	207	TYR	0	-0.077	-0.034	41.927	0.000	0.000	0.000	0.000	0.000	0.000
117	B	208	LYS	1	0.945	0.986	44.918	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)