FMO DATABASE

FMODB ID: P78KX

Calculation Name: 4ACJ-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACJ

Chain ID: A

ChEMBL ID:

UniProt ID: A9JTH8

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1796073.223533
FMO2-HF: Nuclear repulsion	1729386.852699
FMO2-HF: Total energy	-66686.370834
FMO2-MP2: Total energy	-66879.668937

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:635:GLY)

Summations of interaction energy for fragment #1(A:635: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.
-316.124	-305.629	9.007	-10.108	-9.393	-0.128

Interaction energy analysis for fragmet #1(A:635:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.902

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	637	GLU	-1	-0.849	-0.923	1.955	-97.933	-94.803	4.910	-4.197	-3.843	-0.061
4	A	638	PRO	0	0.009	-0.007	5.539	0.804	0.804	0.000	0.000	0.000	0.000
5	A	639	SER	0	-0.015	-0.019	7.327	-2.353	-2.353	0.000	0.000	0.000	0.000
6	A	640	ASP	-1	-0.929	-0.960	9.499	-26.915	-26.915	0.000	0.000	0.000	0.000
7	A	641	LEU	0	-0.116	-0.059	11.659	2.595	2.595	0.000	0.000	0.000	0.000
8	A	642	LEU	0	-0.039	-0.014	12.293	1.852	1.852	0.000	0.000	0.000	0.000
9	A	643	GLU	-1	-0.913	-0.962	14.509	-15.968	-15.968	0.000	0.000	0.000	0.000
10	A	644	ALA	0	0.021	-0.006	16.524	-0.356	-0.356	0.000	0.000	0.000	0.000
11	A	645	GLU	-1	-0.924	-0.964	17.523	-13.437	-13.437	0.000	0.000	0.000	0.000
12	A	646	GLN	0	0.027	0.010	17.568	-0.410	-0.410	0.000	0.000	0.000	0.000
13	A	647	ILE	0	0.040	0.020	12.622	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	648	GLU	-1	-0.938	-0.969	15.846	-18.157	-18.157	0.000	0.000	0.000	0.000
15	A	649	LYS	1	0.841	0.927	18.577	13.927	13.927	0.000	0.000	0.000	0.000
16	A	650	LEU	0	0.039	0.014	14.844	0.487	0.487	0.000	0.000	0.000	0.000
17	A	651	ALA	0	0.026	0.014	15.684	0.098	0.098	0.000	0.000	0.000	0.000
18	A	652	LYS	1	0.876	0.941	16.803	15.012	15.012	0.000	0.000	0.000	0.000
19	A	653	HIS	0	-0.024	-0.012	19.322	0.850	0.850	0.000	0.000	0.000	0.000
20	A	654	LEU	0	-0.011	0.016	13.475	0.237	0.237	0.000	0.000	0.000	0.000
21	A	655	PRO	0	0.008	0.006	16.159	0.938	0.938	0.000	0.000	0.000	0.000
22	A	656	PRO	0	0.039	0.010	18.034	-0.669	-0.669	0.000	0.000	0.000	0.000
23	A	657	ARG	1	0.785	0.860	16.833	17.570	17.570	0.000	0.000	0.000	0.000
24	A	658	THR	0	0.012	0.005	13.647	-0.549	-0.549	0.000	0.000	0.000	0.000
25	A	659	ILE	0	-0.023	-0.013	14.513	-0.970	-0.970	0.000	0.000	0.000	0.000
26	A	660	GLY	0	-0.042	-0.024	15.293	0.423	0.423	0.000	0.000	0.000	0.000
27	A	661	TYR	0	-0.037	0.012	10.552	0.573	0.573	0.000	0.000	0.000	0.000
28	A	662	PRO	0	-0.071	-0.028	7.277	1.041	1.041	0.000	0.000	0.000	0.000
29	A	663	TRP	0	0.030	0.013	7.615	-0.820	-0.820	0.000	0.000	0.000	0.000
30	A	664	ASN	0	0.010	-0.002	2.543	-29.115	-26.518	1.773	-2.367	-2.003	-0.026
31	A	665	LEU	0	-0.064	-0.027	2.445	5.030	6.957	0.754	-1.157	-1.523	-0.011
32	A	666	ALA	0	-0.014	-0.010	2.376	-25.452	-22.738	1.572	-2.373	-1.913	-0.030
33	A	667	PHE	0	0.001	-0.021	4.946	3.941	3.996	-0.001	-0.001	-0.053	0.000
34	A	668	SER	0	0.019	0.008	7.375	0.418	0.418	0.000	0.000	0.000	0.000
35	A	669	THR	0	0.052	0.023	8.936	0.123	0.123	0.000	0.000	0.000	0.000
36	A	670	SER	0	-0.015	0.009	10.507	1.027	1.027	0.000	0.000	0.000	0.000
37	A	671	LYS	1	0.819	0.905	3.720	58.847	58.919	-0.001	-0.013	-0.058	0.000
38	A	672	HIS	0	0.002	0.000	5.662	3.660	3.660	0.000	0.000	0.000	0.000
39	A	673	GLY	0	-0.003	0.011	11.027	1.690	1.690	0.000	0.000	0.000	0.000
40	A	674	MET	0	0.014	-0.010	14.056	-1.007	-1.007	0.000	0.000	0.000	0.000
41	A	675	SER	0	-0.017	0.002	16.828	0.831	0.831	0.000	0.000	0.000	0.000
42	A	676	ILE	0	0.069	0.041	16.461	-1.392	-1.392	0.000	0.000	0.000	0.000
43	A	677	LYS	1	0.922	0.961	16.982	14.394	14.394	0.000	0.000	0.000	0.000
44	A	678	THR	0	-0.042	-0.028	12.168	0.270	0.270	0.000	0.000	0.000	0.000
45	A	679	LEU	0	0.041	0.047	12.409	-1.596	-1.596	0.000	0.000	0.000	0.000
46	A	680	TYR	0	-0.021	-0.028	12.868	-1.109	-1.109	0.000	0.000	0.000	0.000
47	A	681	ARG	1	0.810	0.879	13.270	18.465	18.465	0.000	0.000	0.000	0.000
48	A	682	ALA	0	-0.018	-0.005	8.784	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	683	MET	0	-0.012	0.011	9.247	-1.514	-1.514	0.000	0.000	0.000	0.000
50	A	684	GLN	0	-0.018	0.004	12.090	1.056	1.056	0.000	0.000	0.000	0.000
51	A	685	ASP	-1	-0.970	-0.987	12.302	-22.858	-22.858	0.000	0.000	0.000	0.000
52	A	686	GLN	0	-0.055	0.002	8.479	-3.936	-3.936	0.000	0.000	0.000	0.000
53	A	687	ASP	-1	-0.997	-1.002	11.922	-16.796	-16.796	0.000	0.000	0.000	0.000
54	A	688	SER	0	0.062	0.006	10.843	-0.822	-0.822	0.000	0.000	0.000	0.000
55	A	689	PRO	0	-0.070	-0.022	12.860	0.534	0.534	0.000	0.000	0.000	0.000
56	A	690	MET	0	0.009	0.020	9.311	-3.337	-3.337	0.000	0.000	0.000	0.000
57	A	691	LEU	0	-0.017	-0.004	10.884	2.396	2.396	0.000	0.000	0.000	0.000
58	A	692	LEU	0	-0.028	-0.008	11.124	-2.498	-2.498	0.000	0.000	0.000	0.000
59	A	693	VAL	0	0.003	-0.010	12.183	1.829	1.829	0.000	0.000	0.000	0.000
60	A	694	ILE	0	0.020	0.007	13.935	-1.071	-1.071	0.000	0.000	0.000	0.000
61	A	695	LYS	1	0.973	1.005	16.719	17.465	17.465	0.000	0.000	0.000	0.000
62	A	696	ASP	-1	-0.775	-0.903	18.152	-13.661	-13.661	0.000	0.000	0.000	0.000
63	A	697	SER	0	0.004	-0.013	21.451	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	698	ASP	-1	-0.987	-0.975	23.618	-11.132	-11.132	0.000	0.000	0.000	0.000
65	A	699	GLY	0	-0.080	-0.047	21.612	0.224	0.224	0.000	0.000	0.000	0.000
66	A	700	GLN	0	-0.059	-0.032	21.752	-0.361	-0.361	0.000	0.000	0.000	0.000
67	A	701	ILE	0	0.022	0.010	17.193	-0.500	-0.500	0.000	0.000	0.000	0.000
68	A	702	PHE	0	-0.053	-0.022	19.073	0.669	0.669	0.000	0.000	0.000	0.000
69	A	703	GLY	0	0.016	0.006	17.312	-1.025	-1.025	0.000	0.000	0.000	0.000
70	A	704	ALA	0	-0.005	0.000	16.756	1.165	1.165	0.000	0.000	0.000	0.000
71	A	705	LEU	0	-0.031	0.011	14.550	-1.602	-1.602	0.000	0.000	0.000	0.000
72	A	706	ALA	0	0.034	0.007	15.526	1.478	1.478	0.000	0.000	0.000	0.000
73	A	707	SER	0	0.020	0.007	16.010	-0.618	-0.618	0.000	0.000	0.000	0.000
74	A	708	GLU	-1	-0.960	-0.970	16.221	-15.181	-15.181	0.000	0.000	0.000	0.000
75	A	709	PRO	0	0.026	0.018	13.007	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	710	PHE	0	0.010	0.005	13.180	1.459	1.459	0.000	0.000	0.000	0.000
77	A	711	LYS	1	0.945	0.965	16.069	13.839	13.839	0.000	0.000	0.000	0.000
78	A	712	VAL	0	-0.022	-0.012	18.867	0.382	0.382	0.000	0.000	0.000	0.000
79	A	713	SER	0	-0.086	-0.050	22.138	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	714	GLU	-1	-0.900	-0.946	24.940	-10.756	-10.756	0.000	0.000	0.000	0.000
81	A	715	GLY	0	-0.003	-0.005	28.167	0.365	0.365	0.000	0.000	0.000	0.000
82	A	716	PHE	0	-0.029	-0.012	26.389	-0.340	-0.340	0.000	0.000	0.000	0.000
83	A	717	TYR	0	-0.004	0.000	19.282	0.047	0.047	0.000	0.000	0.000	0.000
84	A	718	GLY	0	0.076	0.040	22.019	-0.188	-0.188	0.000	0.000	0.000	0.000
85	A	719	THR	0	-0.010	-0.014	22.176	0.739	0.739	0.000	0.000	0.000	0.000
86	A	720	GLY	0	0.029	-0.002	23.441	-0.333	-0.333	0.000	0.000	0.000	0.000
87	A	721	GLU	-1	-0.842	-0.909	18.494	-16.609	-16.609	0.000	0.000	0.000	0.000
88	A	722	THR	0	-0.030	-0.016	20.084	-0.790	-0.790	0.000	0.000	0.000	0.000
89	A	723	PHE	0	-0.053	-0.034	18.435	0.867	0.867	0.000	0.000	0.000	0.000
90	A	724	LEU	0	0.007	0.021	20.265	-0.778	-0.778	0.000	0.000	0.000	0.000
91	A	725	PHE	0	-0.006	-0.007	16.137	0.452	0.452	0.000	0.000	0.000	0.000
92	A	726	THR	0	0.045	0.001	21.483	-0.489	-0.489	0.000	0.000	0.000	0.000
93	A	727	PHE	0	-0.017	-0.010	18.222	0.109	0.109	0.000	0.000	0.000	0.000
94	A	728	TYR	0	-0.009	0.039	23.294	0.482	0.482	0.000	0.000	0.000	0.000
95	A	729	PRO	0	-0.046	-0.044	26.449	0.075	0.075	0.000	0.000	0.000	0.000
96	A	730	GLU	-1	-0.916	-0.971	26.973	-10.539	-10.539	0.000	0.000	0.000	0.000
97	A	731	PHE	0	-0.099	-0.050	20.194	-0.175	-0.175	0.000	0.000	0.000	0.000
98	A	732	GLU	-1	-0.903	-0.948	24.321	-10.469	-10.469	0.000	0.000	0.000	0.000
99	A	733	ALA	0	-0.043	-0.018	22.415	-0.517	-0.517	0.000	0.000	0.000	0.000
100	A	734	TYR	0	0.016	0.001	23.925	0.452	0.452	0.000	0.000	0.000	0.000
101	A	735	LYS	1	0.907	0.946	22.289	13.275	13.275	0.000	0.000	0.000	0.000
102	A	736	TRP	0	-0.014	-0.002	25.855	0.351	0.351	0.000	0.000	0.000	0.000
103	A	737	THR	0	0.002	0.001	27.619	0.186	0.186	0.000	0.000	0.000	0.000
104	A	738	GLY	0	-0.020	-0.016	30.806	0.332	0.332	0.000	0.000	0.000	0.000
105	A	739	ASP	-1	-0.929	-0.952	32.659	-8.828	-8.828	0.000	0.000	0.000	0.000
106	A	740	ASN	0	-0.037	-0.016	30.859	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	741	LEU	0	0.039	0.013	29.322	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	742	PHE	0	-0.054	-0.010	28.293	-0.206	-0.206	0.000	0.000	0.000	0.000
109	A	743	PHE	0	0.008	0.004	23.475	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	744	ILE	0	0.043	0.031	19.102	-0.198	-0.198	0.000	0.000	0.000	0.000
111	A	745	LYS	1	0.935	0.970	22.987	12.293	12.293	0.000	0.000	0.000	0.000
112	A	746	GLY	0	0.040	0.030	21.658	-0.386	-0.386	0.000	0.000	0.000	0.000
113	A	747	ASP	-1	-0.832	-0.905	22.583	-11.769	-11.769	0.000	0.000	0.000	0.000
114	A	748	MET	0	-0.042	-0.053	21.272	-0.836	-0.836	0.000	0.000	0.000	0.000
115	A	749	ASP	-1	-0.915	-0.945	23.607	-12.010	-12.010	0.000	0.000	0.000	0.000
116	A	750	SER	0	-0.101	-0.065	22.941	0.144	0.144	0.000	0.000	0.000	0.000
117	A	751	LEU	0	0.001	0.012	17.077	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	752	ALA	0	-0.035	-0.018	21.274	0.187	0.187	0.000	0.000	0.000	0.000
119	A	753	PHE	0	0.035	0.005	17.746	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	754	GLY	0	0.021	0.006	23.766	0.333	0.333	0.000	0.000	0.000	0.000
121	A	755	GLY	0	0.012	-0.005	27.076	0.240	0.240	0.000	0.000	0.000	0.000
122	A	756	GLY	0	-0.016	-0.016	29.741	0.116	0.116	0.000	0.000	0.000	0.000
123	A	757	SER	0	-0.085	-0.059	33.165	0.417	0.417	0.000	0.000	0.000	0.000
124	A	758	GLY	0	-0.021	0.000	34.310	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	759	GLU	-1	-0.899	-0.942	31.278	-9.952	-9.952	0.000	0.000	0.000	0.000
126	A	760	PHE	0	-0.059	-0.033	26.699	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	761	GLY	0	0.016	0.013	26.841	0.116	0.116	0.000	0.000	0.000	0.000
128	A	762	LEU	0	-0.003	-0.003	19.839	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	763	TRP	0	-0.028	-0.021	23.621	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	764	LEU	0	0.030	0.014	17.983	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	765	ASP	-1	-0.710	-0.847	22.133	-13.296	-13.296	0.000	0.000	0.000	0.000
132	A	766	GLY	0	0.047	0.013	21.300	-0.788	-0.788	0.000	0.000	0.000	0.000
133	A	767	ASP	-1	-0.988	-0.978	21.043	-14.000	-14.000	0.000	0.000	0.000	0.000
134	A	768	LEU	0	-0.051	-0.031	15.317	-0.736	-0.736	0.000	0.000	0.000	0.000
135	A	769	TYR	0	0.007	0.011	19.199	-0.217	-0.217	0.000	0.000	0.000	0.000
136	A	770	HIS	1	0.846	0.900	21.929	12.370	12.370	0.000	0.000	0.000	0.000
137	A	771	GLY	0	0.050	0.016	23.718	-0.415	-0.415	0.000	0.000	0.000	0.000
138	A	772	ARG	1	0.916	0.975	24.560	11.437	11.437	0.000	0.000	0.000	0.000
139	A	773	ASN	0	-0.018	-0.014	25.359	-0.637	-0.637	0.000	0.000	0.000	0.000
140	A	774	HIS	0	0.009	-0.001	27.313	0.612	0.612	0.000	0.000	0.000	0.000
141	A	775	SER	0	0.012	0.023	29.273	-0.297	-0.297	0.000	0.000	0.000	0.000
142	A	776	CYS	0	-0.037	0.014	28.503	0.007	0.007	0.000	0.000	0.000	0.000
143	A	777	LYS	1	0.993	0.978	31.275	8.682	8.682	0.000	0.000	0.000	0.000
144	A	778	THR	0	-0.047	-0.018	27.327	0.089	0.089	0.000	0.000	0.000	0.000
145	A	779	PHE	0	0.034	-0.010	23.921	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	780	GLY	0	-0.021	0.002	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	781	ASN	0	0.006	0.012	27.240	0.136	0.136	0.000	0.000	0.000	0.000
148	A	782	PRO	0	0.001	0.007	28.877	0.356	0.356	0.000	0.000	0.000	0.000
149	A	783	MET	0	-0.032	-0.016	28.858	-0.302	-0.302	0.000	0.000	0.000	0.000
150	A	784	LEU	0	-0.012	0.002	22.833	0.028	0.028	0.000	0.000	0.000	0.000
151	A	785	SER	0	0.044	0.031	25.003	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	786	MET	0	0.002	-0.001	26.734	0.417	0.417	0.000	0.000	0.000	0.000
153	A	787	LYS	1	0.907	0.944	29.367	10.134	10.134	0.000	0.000	0.000	0.000
154	A	788	GLU	-1	-0.852	-0.930	29.342	-10.016	-10.016	0.000	0.000	0.000	0.000
155	A	789	ASP	-1	-0.934	-0.963	28.752	-10.733	-10.733	0.000	0.000	0.000	0.000
156	A	790	PHE	0	-0.031	-0.016	21.298	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	791	PHE	0	-0.008	-0.014	24.267	0.197	0.197	0.000	0.000	0.000	0.000
158	A	792	VAL	0	-0.029	-0.016	17.587	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	793	GLN	0	-0.072	-0.027	18.792	0.844	0.844	0.000	0.000	0.000	0.000
160	A	794	ASP	-1	-0.920	-0.968	13.622	-20.761	-20.761	0.000	0.000	0.000	0.000
161	A	795	ILE	0	-0.003	-0.012	12.122	0.782	0.782	0.000	0.000	0.000	0.000
162	A	796	GLU	-1	-0.766	-0.865	8.685	-33.917	-33.917	0.000	0.000	0.000	0.000
163	A	797	ILE	0	-0.012	-0.016	8.332	3.280	3.280	0.000	0.000	0.000	0.000
164	A	798	TRP	0	-0.048	-0.022	5.333	-8.330	-8.330	0.000	0.000	0.000	0.000
165	A	799	SER	0	0.044	0.013	6.254	2.286	2.286	0.000	0.000	0.000	0.000
166	A	800	PHE	0	-0.059	-0.050	7.427	-3.220	-3.220	0.000	0.000	0.000	0.000
167	A	801	GLU	-2	-1.728	-1.850	8.664	-56.062	-56.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:635:GLY)