FMO DATABASE

FMODB ID: K9Q93

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

Total energy (hartree)

FMO2-HF: Electronic energy	-995171.684162
FMO2-HF: Nuclear repulsion	942125.56175
FMO2-HF: Total energy	-53046.122412
FMO2-MP2: Total energy	-53197.910585

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.
-1.588	-0.037	-0.011	-0.62	-0.919	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 : 0.003 / 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	-0.760	-0.864	3.851	-0.780	0.689	-0.010	-0.611	-0.848	0.001
4	A	919	ARG	1	0.848	0.901	4.775	-1.326	-1.244	-0.001	-0.009	-0.071	0.000
5	A	920	SER	0	-0.027	-0.028	8.726	0.157	0.157	0.000	0.000	0.000	0.000
6	A	921	ASN	0	-0.008	-0.006	11.785	0.091	0.091	0.000	0.000	0.000	0.000
7	A	922	ASP	-1	-0.799	-0.870	9.728	0.038	0.038	0.000	0.000	0.000	0.000
8	A	923	LYS	1	0.869	0.896	12.131	0.190	0.190	0.000	0.000	0.000	0.000
9	A	924	VAL	0	0.004	0.026	13.187	0.032	0.032	0.000	0.000	0.000	0.000
10	A	925	TYR	0	0.015	0.001	8.386	0.105	0.105	0.000	0.000	0.000	0.000
11	A	926	GLU	-1	-0.842	-0.890	11.987	0.006	0.006	0.000	0.000	0.000	0.000
12	A	927	ASN	0	-0.013	-0.024	14.529	0.023	0.023	0.000	0.000	0.000	0.000
13	A	928	VAL	0	-0.012	0.003	14.057	0.004	0.004	0.000	0.000	0.000	0.000
14	A	929	THR	0	-0.027	-0.029	12.991	0.038	0.038	0.000	0.000	0.000	0.000
15	A	930	GLY	0	-0.016	-0.008	15.408	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	931	LEU	0	0.004	0.002	19.012	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	932	VAL	0	0.015	0.000	16.105	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	933	LYS	1	0.956	0.979	16.644	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	934	ALA	0	0.043	0.031	20.467	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	935	VAL	0	-0.006	-0.001	22.181	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	936	ILE	0	0.021	0.021	19.251	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	937	GLU	-1	-0.875	-0.915	23.570	0.095	0.095	0.000	0.000	0.000	0.000
23	A	938	MET	0	-0.038	-0.020	26.114	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	939	SER	0	0.001	-0.024	26.104	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	940	SER	0	-0.041	-0.040	26.695	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	941	LYS	1	0.819	0.908	28.973	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	942	ILE	0	-0.035	-0.007	31.499	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	943	GLN	0	-0.030	-0.004	28.622	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	944	PRO	0	-0.047	-0.020	32.252	0.003	0.003	0.000	0.000	0.000	0.000
30	A	945	ALA	0	0.078	0.044	30.704	0.003	0.003	0.000	0.000	0.000	0.000
31	A	946	PRO	0	0.030	0.018	29.251	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	947	PRO	0	-0.047	-0.053	31.711	0.004	0.004	0.000	0.000	0.000	0.000
33	A	948	GLU	-1	-0.926	-0.958	28.227	0.186	0.186	0.000	0.000	0.000	0.000
34	A	949	GLU	-1	-0.901	-0.958	26.529	0.181	0.181	0.000	0.000	0.000	0.000
35	A	950	TYR	0	0.058	0.006	28.596	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	951	VAL	0	-0.023	-0.015	30.515	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	952	PRO	0	-0.034	-0.027	26.513	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	953	MET	0	0.075	0.054	28.769	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	954	VAL	0	0.025	0.008	30.816	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	955	LYS	1	0.911	0.960	29.620	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	956	GLU	-1	-0.925	-0.953	27.481	0.136	0.136	0.000	0.000	0.000	0.000
42	A	957	VAL	0	0.004	0.004	31.218	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	958	GLY	0	0.027	0.003	34.818	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	959	LEU	0	-0.053	-0.035	30.118	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	960	ALA	0	0.026	0.023	34.027	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	961	LEU	0	0.019	0.017	35.310	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	962	ARG	1	0.929	0.961	33.679	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	963	THR	0	-0.012	-0.009	35.002	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	964	LEU	0	-0.010	0.013	37.413	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	965	LEU	0	-0.033	-0.025	40.350	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	966	ALA	0	0.077	0.044	39.945	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	967	THR	0	0.003	-0.007	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	968	VAL	0	-0.039	-0.011	42.265	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	969	ASP	-1	-0.880	-0.934	45.115	0.051	0.051	0.000	0.000	0.000	0.000
55	A	970	GLU	-1	-0.975	-0.993	42.170	0.046	0.046	0.000	0.000	0.000	0.000
56	A	971	THR	0	-0.079	-0.050	45.678	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	972	ILE	0	0.001	-0.001	48.047	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	973	PRO	0	-0.039	-0.029	49.917	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	974	LEU	0	-0.041	-0.003	49.203	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	975	LEU	0	-0.014	0.007	50.990	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	976	PRO	0	0.011	0.006	54.870	0.000	0.000	0.000	0.000	0.000	0.000
62	A	977	ALA	0	0.082	0.040	58.113	0.001	0.001	0.000	0.000	0.000	0.000
63	A	978	SER	0	-0.094	-0.056	59.739	0.000	0.000	0.000	0.000	0.000	0.000
64	A	979	THR	0	-0.006	-0.014	56.257	0.000	0.000	0.000	0.000	0.000	0.000
65	A	980	HIS	0	0.040	0.034	54.740	0.002	0.002	0.000	0.000	0.000	0.000
66	A	981	ARG	1	0.960	0.975	54.706	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	982	GLU	-1	-0.987	-0.978	55.447	0.033	0.033	0.000	0.000	0.000	0.000
68	A	983	ILE	0	0.041	0.015	50.140	0.002	0.002	0.000	0.000	0.000	0.000
69	A	984	GLU	-1	-0.830	-0.926	50.913	0.041	0.041	0.000	0.000	0.000	0.000
70	A	985	MET	0	-0.102	-0.054	51.465	0.003	0.003	0.000	0.000	0.000	0.000
71	A	986	ALA	0	0.062	0.039	50.088	0.002	0.002	0.000	0.000	0.000	0.000
72	A	987	GLN	0	0.002	-0.026	45.955	0.001	0.001	0.000	0.000	0.000	0.000
73	A	988	LYS	1	0.912	0.956	47.079	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	989	LEU	0	-0.026	0.000	48.668	0.002	0.002	0.000	0.000	0.000	0.000
75	A	990	LEU	0	0.077	0.049	43.660	0.003	0.003	0.000	0.000	0.000	0.000
76	A	991	ASN	0	-0.077	-0.052	43.798	0.007	0.007	0.000	0.000	0.000	0.000
77	A	992	SER	0	-0.016	0.001	45.019	0.003	0.003	0.000	0.000	0.000	0.000
78	A	993	ASP	-1	-0.862	-0.931	44.773	0.060	0.060	0.000	0.000	0.000	0.000
79	A	994	LEU	0	-0.013	-0.010	38.145	0.004	0.004	0.000	0.000	0.000	0.000
80	A	995	GLY	0	0.010	0.005	41.655	0.005	0.005	0.000	0.000	0.000	0.000
81	A	996	GLU	-1	-0.884	-0.959	43.868	0.066	0.066	0.000	0.000	0.000	0.000
82	A	997	LEU	0	-0.019	-0.003	38.097	0.003	0.003	0.000	0.000	0.000	0.000
83	A	998	ILE	0	-0.006	-0.012	38.000	0.005	0.005	0.000	0.000	0.000	0.000
84	A	999	ASN	0	0.003	-0.005	40.120	0.007	0.007	0.000	0.000	0.000	0.000
85	A	1000	LYS	1	0.863	0.944	42.130	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	1001	MET	0	-0.016	0.015	35.444	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1002	LYS	1	0.910	0.957	38.668	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	1003	LEU	0	-0.009	0.009	39.923	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1004	ALA	0	0.009	-0.018	38.957	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1005	GLN	0	-0.042	-0.022	34.209	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1006	GLN	0	-0.012	-0.002	37.796	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1007	TYR	0	-0.026	-0.010	40.857	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1008	VAL	0	0.064	0.043	35.257	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	1009	MET	0	-0.037	-0.022	34.091	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	1010	THR	0	-0.044	-0.023	39.441	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	1011	SER	0	0.014	-0.011	43.109	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1012	LEU	0	0.015	0.006	45.654	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	1013	GLN	0	0.017	0.025	37.861	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1014	GLN	0	0.020	-0.006	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1015	GLU	-1	-0.794	-0.879	43.432	0.061	0.061	0.000	0.000	0.000	0.000
101	A	1016	TYR	0	0.044	0.015	42.637	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1017	LYS	1	0.889	0.957	35.125	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	1018	LYS	1	0.872	0.943	41.181	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	1019	GLN	0	-0.011	-0.009	44.168	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1020	MET	0	-0.005	0.008	35.830	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1021	LEU	0	-0.002	-0.004	38.222	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1022	THR	0	-0.028	-0.026	41.488	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1023	ALA	0	0.018	0.012	42.949	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1024	ALA	0	-0.018	-0.011	39.247	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1025	HIS	0	-0.010	-0.001	41.179	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1026	ALA	0	0.005	0.003	43.617	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1027	LEU	0	0.025	0.011	39.851	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1028	ALA	0	-0.022	-0.009	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1029	VAL	0	-0.032	-0.015	42.805	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1030	ASP	-1	-0.814	-0.920	46.525	0.043	0.043	0.000	0.000	0.000	0.000
116	A	1031	ALA	0	-0.024	-0.007	42.777	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1032	LYS	1	0.771	0.866	44.820	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	1033	ASN	0	-0.037	-0.025	46.373	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1034	LEU	0	0.005	-0.003	45.296	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1035	LEU	0	-0.037	-0.005	44.162	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1036	ASP	-1	-0.757	-0.856	47.538	0.032	0.032	0.000	0.000	0.000	0.000
122	A	1037	VAL	0	-0.011	-0.002	50.959	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1038	ILE	0	0.005	0.000	47.486	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1039	ASP	-1	-0.825	-0.904	48.939	0.029	0.029	0.000	0.000	0.000	0.000
125	A	1040	GLN	0	-0.025	-0.014	51.569	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	1041	ALA	0	-0.020	-0.009	53.595	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1042	ARG	1	0.893	0.922	45.611	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	1043	LEU	0	-0.006	0.000	53.666	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	1044	LYS	1	0.883	0.941	56.185	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	1045	MET	0	-0.046	-0.014	55.579	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1046	LEU	0	-0.041	-0.018	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1047	GLY	0	-0.011	0.013	57.310	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1048	GLN	0	0.001	0.004	57.025	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1049	THR	0	-0.060	-0.032	60.586	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)