FMO DATABASE

FMODB ID: R9498

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

Total energy (hartree)

FMO2-HF: Electronic energy	-991814.226098
FMO2-HF: Nuclear repulsion	938769.767407
FMO2-HF: Total energy	-53044.45869
FMO2-MP2: Total energy	-53196.369865

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.
-1.766	0.057	-0.002	-0.894	-0.927	0.003

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 : -0.008 / q_NPA : -0.019

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	-0.792	-0.846	3.652	-0.450	1.373	-0.002	-0.894	-0.927	0.003
4	A	919	ARG	1	0.872	0.922	6.336	-1.887	-1.887	0.000	0.000	0.000	0.000
5	A	920	SER	0	-0.031	-0.051	9.355	0.116	0.116	0.000	0.000	0.000	0.000
6	A	921	ASN	0	-0.053	-0.031	12.116	0.107	0.107	0.000	0.000	0.000	0.000
7	A	922	ASP	-1	-0.818	-0.883	9.880	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	923	LYS	1	1.027	0.988	12.722	0.202	0.202	0.000	0.000	0.000	0.000
9	A	924	VAL	0	-0.003	0.022	13.503	0.062	0.062	0.000	0.000	0.000	0.000
10	A	925	TYR	0	0.002	-0.017	9.578	0.201	0.201	0.000	0.000	0.000	0.000
11	A	926	GLU	-1	-0.940	-0.969	13.190	0.244	0.244	0.000	0.000	0.000	0.000
12	A	927	ASN	0	0.005	-0.014	15.776	0.040	0.040	0.000	0.000	0.000	0.000
13	A	928	VAL	0	-0.008	0.004	15.168	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	929	THR	0	-0.015	-0.003	14.045	0.084	0.084	0.000	0.000	0.000	0.000
15	A	930	GLY	0	-0.023	-0.007	16.610	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	931	LEU	0	-0.008	-0.004	20.064	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	932	VAL	0	0.020	0.001	17.383	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	933	LYS	1	0.984	0.985	17.960	-0.485	-0.485	0.000	0.000	0.000	0.000
19	A	934	ALA	0	0.030	0.027	21.559	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	935	VAL	0	0.007	-0.003	23.494	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	936	ILE	0	0.017	0.029	20.448	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	937	GLU	-1	-0.881	-0.923	24.798	0.200	0.200	0.000	0.000	0.000	0.000
23	A	938	MET	0	-0.037	-0.015	27.285	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	939	SER	0	0.008	-0.036	27.400	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	940	SER	0	-0.062	-0.024	27.701	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	941	LYS	1	0.853	0.914	29.621	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	942	ILE	0	-0.046	-0.007	32.314	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	943	GLN	0	-0.034	-0.006	29.510	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	944	PRO	0	-0.037	-0.018	34.006	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	945	ALA	0	0.050	0.023	31.335	0.007	0.007	0.000	0.000	0.000	0.000
31	A	946	PRO	0	0.046	0.013	29.376	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	947	PRO	0	0.023	-0.067	31.850	0.009	0.009	0.000	0.000	0.000	0.000
33	A	948	GLU	-1	-0.962	-0.966	28.413	0.338	0.338	0.000	0.000	0.000	0.000
34	A	949	GLU	-1	-0.901	-0.956	26.696	0.355	0.355	0.000	0.000	0.000	0.000
35	A	950	TYR	0	0.035	0.049	29.463	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	951	VAL	0	-0.026	-0.019	30.740	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	952	PRO	0	-0.013	-0.025	27.104	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	953	MET	0	0.055	0.049	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	954	VAL	0	0.019	0.003	31.281	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	955	LYS	1	0.904	0.953	29.219	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	956	GLU	-1	-0.938	-0.966	27.917	0.247	0.247	0.000	0.000	0.000	0.000
42	A	957	VAL	0	-0.014	0.007	31.567	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	958	GLY	0	0.029	0.004	35.136	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	959	LEU	0	-0.048	-0.026	30.153	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	960	ALA	0	0.031	0.034	34.162	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	961	LEU	0	0.040	0.019	35.481	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	962	ARG	1	0.935	0.961	33.524	-0.171	-0.171	0.000	0.000	0.000	0.000
48	A	963	THR	0	-0.018	-0.021	35.169	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	964	LEU	0	-0.007	0.010	37.634	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	965	LEU	0	-0.016	-0.024	40.549	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	966	ALA	0	0.046	0.035	39.852	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	967	THR	0	0.016	0.007	39.920	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	968	VAL	0	-0.030	-0.024	42.460	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	969	ASP	-1	-0.873	-0.935	44.911	0.080	0.080	0.000	0.000	0.000	0.000
55	A	970	GLU	-1	-0.999	-0.993	42.700	0.072	0.072	0.000	0.000	0.000	0.000
56	A	971	THR	0	-0.103	-0.060	46.062	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	972	ILE	0	-0.022	-0.004	48.432	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	973	PRO	0	-0.015	-0.016	50.265	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	974	LEU	0	-0.032	-0.004	49.368	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	975	LEU	0	-0.014	0.007	51.328	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	976	PRO	0	0.022	0.007	55.262	0.000	0.000	0.000	0.000	0.000	0.000
62	A	977	ALA	0	0.118	0.063	58.157	0.002	0.002	0.000	0.000	0.000	0.000
63	A	978	SER	0	-0.086	-0.057	59.743	0.001	0.001	0.000	0.000	0.000	0.000
64	A	979	THR	0	-0.060	-0.051	56.724	0.000	0.000	0.000	0.000	0.000	0.000
65	A	980	HIS	0	0.049	0.033	55.272	0.002	0.002	0.000	0.000	0.000	0.000
66	A	981	ARG	1	1.023	1.009	55.119	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	982	GLU	-1	-0.965	-0.978	56.065	0.060	0.060	0.000	0.000	0.000	0.000
68	A	983	ILE	0	0.040	0.017	50.643	0.003	0.003	0.000	0.000	0.000	0.000
69	A	984	GLU	-1	-0.879	-0.941	51.423	0.067	0.067	0.000	0.000	0.000	0.000
70	A	985	MET	0	-0.142	-0.079	52.033	0.004	0.004	0.000	0.000	0.000	0.000
71	A	986	ALA	0	0.027	0.023	50.418	0.003	0.003	0.000	0.000	0.000	0.000
72	A	987	GLN	0	0.007	0.007	46.295	0.001	0.001	0.000	0.000	0.000	0.000
73	A	988	LYS	1	0.912	0.939	47.621	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	989	LEU	0	-0.037	-0.002	49.111	0.002	0.002	0.000	0.000	0.000	0.000
75	A	990	LEU	0	0.087	0.063	44.167	0.004	0.004	0.000	0.000	0.000	0.000
76	A	991	ASN	0	-0.055	-0.037	43.887	0.011	0.011	0.000	0.000	0.000	0.000
77	A	992	SER	0	-0.026	-0.011	45.160	0.004	0.004	0.000	0.000	0.000	0.000
78	A	993	ASP	-1	-0.781	-0.887	45.049	0.104	0.104	0.000	0.000	0.000	0.000
79	A	994	LEU	0	-0.039	-0.025	38.542	0.007	0.007	0.000	0.000	0.000	0.000
80	A	995	GLY	0	-0.006	-0.002	42.147	0.007	0.007	0.000	0.000	0.000	0.000
81	A	996	GLU	-1	-0.947	-0.981	43.995	0.107	0.107	0.000	0.000	0.000	0.000
82	A	997	LEU	0	-0.014	-0.009	38.672	0.005	0.005	0.000	0.000	0.000	0.000
83	A	998	ILE	0	-0.011	-0.016	38.577	0.010	0.010	0.000	0.000	0.000	0.000
84	A	999	ASN	0	-0.026	-0.020	40.625	0.008	0.008	0.000	0.000	0.000	0.000
85	A	1000	LYS	1	0.887	0.949	42.938	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	1001	MET	0	0.022	0.024	36.057	0.007	0.007	0.000	0.000	0.000	0.000
87	A	1002	LYS	1	0.924	0.970	38.739	-0.153	-0.153	0.000	0.000	0.000	0.000
88	A	1003	LEU	0	-0.016	-0.007	40.107	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1004	ALA	0	0.009	-0.007	39.445	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1005	GLN	0	-0.026	-0.025	34.491	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	1006	GLN	0	-0.033	0.006	38.053	0.007	0.007	0.000	0.000	0.000	0.000
92	A	1007	TYR	0	-0.038	-0.013	40.989	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	1008	VAL	0	0.053	0.034	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	1009	MET	0	-0.019	-0.023	35.206	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1010	THR	0	-0.026	-0.006	40.206	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	1011	SER	0	0.002	-0.011	43.773	0.003	0.003	0.000	0.000	0.000	0.000
97	A	1012	LEU	0	0.000	-0.008	45.744	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	1013	GLN	0	0.043	0.044	38.492	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1014	GLN	0	0.025	0.001	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	1015	GLU	-1	-0.855	-0.926	43.824	0.110	0.110	0.000	0.000	0.000	0.000
101	A	1016	TYR	0	0.012	0.012	43.133	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1017	LYS	1	0.910	0.963	35.913	-0.195	-0.195	0.000	0.000	0.000	0.000
103	A	1018	LYS	1	0.916	0.966	41.659	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	1019	GLN	0	0.011	-0.001	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1020	MET	0	0.007	0.019	36.556	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1021	LEU	0	-0.012	-0.012	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1022	THR	0	-0.030	-0.018	42.375	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	1023	ALA	0	0.036	0.021	43.503	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1024	ALA	0	-0.012	-0.012	40.074	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1025	HIS	0	-0.020	-0.006	41.973	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1026	ALA	0	0.001	-0.010	44.153	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1027	LEU	0	0.041	0.041	40.498	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1028	ALA	0	-0.042	-0.021	41.931	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1029	VAL	0	-0.037	-0.018	43.561	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	1030	ASP	-1	-0.825	-0.928	47.158	0.084	0.084	0.000	0.000	0.000	0.000
116	A	1031	ALA	0	-0.072	-0.025	43.333	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	1032	LYS	1	0.810	0.871	45.383	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	1033	ASN	0	0.018	0.000	46.866	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1034	LEU	0	0.004	0.006	45.659	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1035	LEU	0	-0.017	-0.008	45.297	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1036	ASP	-1	-0.799	-0.858	48.045	0.064	0.064	0.000	0.000	0.000	0.000
122	A	1037	VAL	0	0.009	0.003	51.572	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1038	ILE	0	0.009	-0.004	47.979	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1039	ASP	-1	-0.895	-0.941	49.232	0.060	0.060	0.000	0.000	0.000	0.000
125	A	1040	GLN	0	-0.013	-0.015	51.915	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	1041	ALA	0	-0.016	-0.004	53.935	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1042	ARG	1	0.930	0.963	46.230	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	1043	LEU	0	-0.036	-0.022	53.944	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1044	LYS	1	0.912	0.952	56.557	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	1045	MET	0	-0.069	-0.021	55.995	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1046	LEU	0	-0.043	-0.019	53.056	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	1047	GLY	0	-0.019	0.015	57.550	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1048	GLN	0	-0.018	-0.011	57.613	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1049	THR	0	-0.015	-0.005	61.104	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)