FMO DATABASE

FMODB ID: QY5YY

Calculation Name: 1OW6-A-Xray372

Preferred Name: Focal adhesion kinase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1OW6

Chain ID: A

ChEMBL ID: CHEMBL2695

UniProt ID: Q05397

Base Structure: X-ray

Registration Date: 2023-06-26

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-991940.333786
FMO2-HF: Nuclear repulsion	938894.766552
FMO2-HF: Total energy	-53045.567234
FMO2-MP2: Total energy	-53197.346526

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:916:ASN)

Summations of interaction energy for fragment #1(A:916:ASN)

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.
-0.974	0.612	0.003	-0.742	-0.847	0.001

Interaction energy analysis for fragmet #1(A:916:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.028

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	918	ASP	-1	-0.781	-0.852	3.686	-1.398	0.188	0.003	-0.742	-0.847	0.001
4	A	919	ARG	1	0.856	0.906	6.306	0.064	0.064	0.000	0.000	0.000	0.000
5	A	920	SER	0	-0.022	-0.037	9.181	0.227	0.227	0.000	0.000	0.000	0.000
6	A	921	ASN	0	-0.028	-0.020	11.951	0.154	0.154	0.000	0.000	0.000	0.000
7	A	922	ASP	-1	-0.793	-0.861	9.847	-0.597	-0.597	0.000	0.000	0.000	0.000
8	A	923	LYS	1	0.896	0.916	12.642	0.358	0.358	0.000	0.000	0.000	0.000
9	A	924	VAL	0	0.011	0.029	13.290	0.069	0.069	0.000	0.000	0.000	0.000
10	A	925	TYR	0	0.015	-0.001	9.542	0.132	0.132	0.000	0.000	0.000	0.000
11	A	926	GLU	-1	-0.843	-0.902	13.017	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	927	ASN	0	-0.044	-0.051	15.580	0.060	0.060	0.000	0.000	0.000	0.000
13	A	928	VAL	0	0.006	0.007	15.206	0.022	0.022	0.000	0.000	0.000	0.000
14	A	929	THR	0	-0.013	-0.008	14.053	0.071	0.071	0.000	0.000	0.000	0.000
15	A	930	GLY	0	-0.028	-0.009	16.437	0.016	0.016	0.000	0.000	0.000	0.000
16	A	931	LEU	0	-0.004	0.000	19.910	0.009	0.009	0.000	0.000	0.000	0.000
17	A	932	VAL	0	0.025	-0.002	17.539	0.007	0.007	0.000	0.000	0.000	0.000
18	A	933	LYS	1	0.969	0.986	17.557	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	934	ALA	0	0.027	0.022	21.406	0.002	0.002	0.000	0.000	0.000	0.000
20	A	935	VAL	0	-0.001	-0.010	23.441	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	936	ILE	0	0.025	0.025	20.483	0.004	0.004	0.000	0.000	0.000	0.000
22	A	937	GLU	-1	-0.882	-0.915	24.666	0.045	0.045	0.000	0.000	0.000	0.000
23	A	938	MET	0	-0.041	-0.013	27.145	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	939	SER	0	0.016	-0.024	27.307	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	940	SER	0	-0.055	-0.040	27.543	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	941	LYS	1	0.828	0.912	29.506	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	942	ILE	0	-0.038	-0.010	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	943	GLN	0	-0.035	0.002	29.535	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	944	PRO	0	-0.034	-0.011	33.901	0.000	0.000	0.000	0.000	0.000	0.000
30	A	945	ALA	0	0.061	0.025	31.240	0.004	0.004	0.000	0.000	0.000	0.000
31	A	946	PRO	0	0.063	0.026	29.537	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	947	PRO	0	-0.021	-0.027	31.793	0.006	0.006	0.000	0.000	0.000	0.000
33	A	948	GLU	-1	-0.940	-0.962	28.312	0.174	0.174	0.000	0.000	0.000	0.000
34	A	949	GLU	-1	-0.924	-0.966	26.856	0.153	0.153	0.000	0.000	0.000	0.000
35	A	950	TYR	0	0.074	0.010	29.404	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	951	VAL	0	-0.017	-0.014	30.833	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	952	PRO	0	-0.008	-0.021	26.959	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	953	MET	0	0.051	0.051	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	954	VAL	0	0.036	0.006	31.198	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	955	LYS	1	0.876	0.942	29.343	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	956	GLU	-1	-0.924	-0.959	27.850	0.092	0.092	0.000	0.000	0.000	0.000
42	A	957	VAL	0	-0.012	0.004	31.482	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	958	GLY	0	0.030	0.004	35.055	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	959	LEU	0	-0.044	-0.032	30.122	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	960	ALA	0	0.030	0.031	34.038	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	961	LEU	0	0.029	0.015	35.384	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	962	ARG	1	0.925	0.965	33.521	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	963	THR	0	-0.003	-0.012	35.079	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	964	LEU	0	-0.010	0.015	37.545	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	965	LEU	0	-0.012	-0.019	40.450	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	966	ALA	0	0.045	0.035	39.758	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	967	THR	0	0.014	-0.001	39.989	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	968	VAL	0	-0.032	-0.020	42.364	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	969	ASP	-1	-0.864	-0.918	44.983	0.034	0.034	0.000	0.000	0.000	0.000
55	A	970	GLU	-1	-1.006	-0.996	42.312	0.026	0.026	0.000	0.000	0.000	0.000
56	A	971	THR	0	-0.107	-0.066	45.974	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	972	ILE	0	-0.012	-0.003	48.332	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	973	PRO	0	-0.002	-0.010	50.183	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	974	LEU	0	-0.041	-0.007	49.473	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	975	LEU	0	-0.006	0.012	51.258	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	976	PRO	0	0.023	0.010	55.154	0.001	0.001	0.000	0.000	0.000	0.000
62	A	977	ALA	0	0.107	0.045	58.054	0.001	0.001	0.000	0.000	0.000	0.000
63	A	978	SER	0	-0.086	-0.053	59.648	0.000	0.000	0.000	0.000	0.000	0.000
64	A	979	THR	0	-0.050	-0.037	56.705	0.000	0.000	0.000	0.000	0.000	0.000
65	A	980	HIS	0	0.044	0.025	55.178	0.002	0.002	0.000	0.000	0.000	0.000
66	A	981	ARG	1	1.013	1.010	55.029	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	982	GLU	-1	-0.972	-0.980	55.911	0.019	0.019	0.000	0.000	0.000	0.000
68	A	983	ILE	0	0.031	0.007	50.612	0.001	0.001	0.000	0.000	0.000	0.000
69	A	984	GLU	-1	-0.868	-0.930	51.330	0.028	0.028	0.000	0.000	0.000	0.000
70	A	985	MET	0	-0.140	-0.082	51.951	0.003	0.003	0.000	0.000	0.000	0.000
71	A	986	ALA	0	0.034	0.023	50.445	0.002	0.002	0.000	0.000	0.000	0.000
72	A	987	GLN	0	0.018	0.002	46.113	0.000	0.000	0.000	0.000	0.000	0.000
73	A	988	LYS	1	0.914	0.952	47.540	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	989	LEU	0	-0.006	0.001	49.037	0.003	0.003	0.000	0.000	0.000	0.000
75	A	990	LEU	0	0.100	0.067	44.106	0.002	0.002	0.000	0.000	0.000	0.000
76	A	991	ASN	0	-0.105	-0.067	44.024	0.006	0.006	0.000	0.000	0.000	0.000
77	A	992	SER	0	0.003	0.003	45.094	0.003	0.003	0.000	0.000	0.000	0.000
78	A	993	ASP	-1	-0.834	-0.912	45.003	0.043	0.043	0.000	0.000	0.000	0.000
79	A	994	LEU	0	-0.030	-0.024	38.445	0.004	0.004	0.000	0.000	0.000	0.000
80	A	995	GLY	0	0.001	0.004	42.084	0.005	0.005	0.000	0.000	0.000	0.000
81	A	996	GLU	-1	-0.946	-0.981	43.940	0.050	0.050	0.000	0.000	0.000	0.000
82	A	997	LEU	0	-0.029	-0.012	38.698	0.003	0.003	0.000	0.000	0.000	0.000
83	A	998	ILE	0	-0.015	-0.020	38.398	0.006	0.006	0.000	0.000	0.000	0.000
84	A	999	ASN	0	-0.036	-0.024	40.571	0.007	0.007	0.000	0.000	0.000	0.000
85	A	1000	LYS	1	0.912	0.956	42.858	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	1001	MET	0	0.003	0.020	35.957	0.003	0.003	0.000	0.000	0.000	0.000
87	A	1002	LYS	1	0.937	0.977	38.694	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	1003	LEU	0	-0.010	-0.005	40.072	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1004	ALA	0	0.007	-0.011	39.382	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1005	GLN	0	-0.043	-0.032	34.207	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	1006	GLN	0	-0.021	0.010	38.020	0.004	0.004	0.000	0.000	0.000	0.000
92	A	1007	TYR	0	-0.031	-0.007	40.967	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1008	VAL	0	0.053	0.036	35.671	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	1009	MET	0	-0.022	-0.017	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1010	THR	0	-0.023	-0.012	40.173	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	1011	SER	0	-0.001	-0.017	43.729	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1012	LEU	0	0.011	0.001	45.676	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	1013	GLN	0	0.023	0.030	38.603	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1014	GLN	0	0.030	0.001	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1015	GLU	-1	-0.784	-0.885	43.756	0.046	0.046	0.000	0.000	0.000	0.000
101	A	1016	TYR	0	0.027	0.016	43.037	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1017	LYS	1	0.871	0.944	35.731	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	1018	LYS	1	0.862	0.935	41.583	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	1019	GLN	0	0.008	0.009	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1020	MET	0	-0.001	0.015	36.319	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1021	LEU	0	0.009	-0.003	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1022	THR	0	-0.035	-0.029	42.280	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1023	ALA	0	0.032	0.018	43.491	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1024	ALA	0	-0.009	-0.012	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1025	HIS	0	-0.018	-0.005	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1026	ALA	0	0.003	-0.006	44.044	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1027	LEU	0	0.030	0.035	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1028	ALA	0	-0.039	-0.022	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1029	VAL	0	-0.041	-0.017	43.446	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1030	ASP	-1	-0.840	-0.939	47.041	0.028	0.028	0.000	0.000	0.000	0.000
116	A	1031	ALA	0	-0.056	-0.014	43.223	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1032	LYS	1	0.773	0.861	45.271	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	1033	ASN	0	0.015	0.000	46.741	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1034	LEU	0	0.010	0.008	45.580	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1035	LEU	0	-0.028	-0.009	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1036	ASP	-1	-0.767	-0.855	47.921	0.013	0.013	0.000	0.000	0.000	0.000
122	A	1037	VAL	0	-0.003	-0.005	51.444	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1038	ILE	0	0.017	0.000	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1039	ASP	-1	-0.830	-0.903	49.303	0.008	0.008	0.000	0.000	0.000	0.000
125	A	1040	GLN	0	-0.031	-0.017	51.785	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	1041	ALA	0	-0.023	-0.004	53.781	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1042	ARG	1	0.903	0.930	45.799	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	1043	LEU	0	-0.031	-0.019	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1044	LYS	1	0.899	0.953	56.423	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	1045	MET	0	-0.071	-0.024	55.896	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1046	LEU	0	-0.027	-0.013	52.864	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1047	GLY	0	-0.020	0.015	57.419	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1048	GLN	0	-0.025	-0.017	57.339	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1049	THR	0	-0.010	-0.001	60.963	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:916:ASN)