FMO DATABASE

FMODB ID: 858KY

Calculation Name: 4A9A-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A9A

Chain ID: C

ChEMBL ID:

UniProt ID: P39729

Base Structure: X-ray

Registration Date: 2023-06-21

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596126.719653
FMO2-HF: Nuclear repulsion	554523.253992
FMO2-HF: Total energy	-41603.465661
FMO2-MP2: Total energy	-41726.877176

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(C:214:LEU)

Summations of interaction energy for fragment #1(C:214:LEU)

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.
-2.526	-0.256	1.589	-1.091	-2.767	-0.004

Interaction energy analysis for fragmet #1(C:214:LEU)

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 : -0.022

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	C	216	LYS	1	0.834	0.917	3.858	0.964	1.893	-0.005	-0.412	-0.512	0.002
4	C	217	GLN	0	0.041	0.021	2.520	-2.075	-0.734	1.594	-0.679	-2.255	-0.006
5	C	218	PRO	0	0.007	0.008	5.647	0.325	0.325	0.000	0.000	0.000	0.000
6	C	219	LYS	1	0.901	0.941	8.518	-0.064	-0.064	0.000	0.000	0.000	0.000
7	C	220	ILE	0	0.026	0.027	10.363	-0.046	-0.046	0.000	0.000	0.000	0.000
8	C	221	THR	0	-0.017	-0.039	13.441	0.046	0.046	0.000	0.000	0.000	0.000
9	C	222	LEU	0	-0.024	-0.013	15.502	0.020	0.020	0.000	0.000	0.000	0.000
10	C	223	GLU	-1	-0.814	-0.919	17.426	0.077	0.077	0.000	0.000	0.000	0.000
11	C	224	GLU	-1	-0.753	-0.841	14.941	-0.046	-0.046	0.000	0.000	0.000	0.000
12	C	225	PHE	0	-0.042	-0.017	11.478	0.008	0.008	0.000	0.000	0.000	0.000
13	C	226	ILE	0	-0.064	-0.044	14.404	0.011	0.011	0.000	0.000	0.000	0.000
14	C	227	GLU	-1	-0.938	-0.965	17.556	0.011	0.011	0.000	0.000	0.000	0.000
15	C	228	THR	0	-0.055	-0.035	15.536	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	229	GLU	-1	-0.825	-0.900	10.295	-0.099	-0.099	0.000	0.000	0.000	0.000
17	C	230	ARG	1	0.915	0.957	11.599	-0.139	-0.139	0.000	0.000	0.000	0.000
18	C	231	GLY	0	-0.017	-0.009	13.425	0.011	0.011	0.000	0.000	0.000	0.000
19	C	232	LYS	1	0.804	0.889	10.680	0.145	0.145	0.000	0.000	0.000	0.000
20	C	233	LEU	0	-0.053	-0.009	8.612	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	234	ASP	-1	-0.734	-0.828	11.545	0.041	0.041	0.000	0.000	0.000	0.000
22	C	235	LYS	1	0.990	0.970	13.194	-0.045	-0.045	0.000	0.000	0.000	0.000
23	C	236	SER	0	-0.068	-0.045	15.622	0.015	0.015	0.000	0.000	0.000	0.000
24	C	237	LYS	1	0.842	0.895	11.536	-0.057	-0.057	0.000	0.000	0.000	0.000
25	C	238	LEU	0	-0.033	0.006	11.275	0.059	0.059	0.000	0.000	0.000	0.000
26	C	239	THR	0	0.015	0.009	11.830	-0.016	-0.016	0.000	0.000	0.000	0.000
27	C	240	PRO	0	0.015	0.009	13.583	0.024	0.024	0.000	0.000	0.000	0.000
28	C	241	ILE	0	0.032	0.024	15.128	0.025	0.025	0.000	0.000	0.000	0.000
29	C	242	THR	0	0.023	0.009	17.000	-0.015	-0.015	0.000	0.000	0.000	0.000
30	C	243	ILE	0	0.067	0.021	18.709	0.034	0.034	0.000	0.000	0.000	0.000
31	C	244	ALA	0	0.024	0.019	19.848	0.022	0.022	0.000	0.000	0.000	0.000
32	C	245	ASN	0	0.000	-0.012	15.155	0.029	0.029	0.000	0.000	0.000	0.000
33	C	246	PHE	0	0.003	-0.001	14.709	0.077	0.077	0.000	0.000	0.000	0.000
34	C	247	ALA	0	0.026	0.011	15.828	0.045	0.045	0.000	0.000	0.000	0.000
35	C	248	GLN	0	0.008	0.000	12.510	-0.056	-0.056	0.000	0.000	0.000	0.000
36	C	249	TRP	0	0.055	0.024	8.833	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	250	LYS	1	0.945	0.971	12.404	-0.350	-0.350	0.000	0.000	0.000	0.000
38	C	251	LYS	1	0.869	0.922	14.713	-0.577	-0.577	0.000	0.000	0.000	0.000
39	C	252	ASP	-1	-0.795	-0.877	10.591	0.838	0.838	0.000	0.000	0.000	0.000
40	C	253	HIS	0	-0.007	0.011	11.265	0.022	0.022	0.000	0.000	0.000	0.000
41	C	254	VAL	0	-0.013	-0.011	12.169	-0.015	-0.015	0.000	0.000	0.000	0.000
42	C	255	ILE	0	0.033	0.019	13.508	-0.039	-0.039	0.000	0.000	0.000	0.000
43	C	256	ALA	0	0.001	0.003	10.022	-0.027	-0.027	0.000	0.000	0.000	0.000
44	C	257	LYS	1	0.883	0.926	11.889	-0.669	-0.669	0.000	0.000	0.000	0.000
45	C	258	ILE	0	0.043	0.025	14.561	-0.065	-0.065	0.000	0.000	0.000	0.000
46	C	259	ASN	0	-0.015	-0.014	13.417	-0.154	-0.154	0.000	0.000	0.000	0.000
47	C	260	ALA	0	-0.025	-0.004	12.868	-0.048	-0.048	0.000	0.000	0.000	0.000
48	C	261	GLU	-1	-0.725	-0.847	14.566	0.154	0.154	0.000	0.000	0.000	0.000
49	C	262	LYS	1	0.909	0.962	17.620	-0.406	-0.406	0.000	0.000	0.000	0.000
50	C	263	LYS	1	0.933	0.968	12.149	-0.386	-0.386	0.000	0.000	0.000	0.000
51	C	264	LEU	0	-0.006	0.026	17.540	-0.047	-0.047	0.000	0.000	0.000	0.000
52	C	265	SER	0	0.027	-0.032	19.956	-0.034	-0.034	0.000	0.000	0.000	0.000
53	C	266	SER	0	-0.071	-0.026	20.350	-0.023	-0.023	0.000	0.000	0.000	0.000
54	C	267	LYS	1	0.839	0.895	18.744	-0.119	-0.119	0.000	0.000	0.000	0.000
55	C	268	ARG	1	0.772	0.879	23.586	-0.161	-0.161	0.000	0.000	0.000	0.000
56	C	269	LYS	1	0.990	0.994	25.347	-0.046	-0.046	0.000	0.000	0.000	0.000
57	C	270	PRO	0	-0.028	0.001	29.019	0.008	0.008	0.000	0.000	0.000	0.000
58	C	271	THR	0	0.032	-0.027	29.882	-0.009	-0.009	0.000	0.000	0.000	0.000
59	C	272	GLY	0	0.062	0.018	32.423	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	273	ARG	1	1.018	1.014	31.478	-0.117	-0.117	0.000	0.000	0.000	0.000
61	C	274	GLU	-1	-0.775	-0.843	28.386	0.122	0.122	0.000	0.000	0.000	0.000
62	C	275	ILE	0	-0.042	-0.006	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	276	ILE	0	0.060	0.020	36.028	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	277	LEU	0	-0.019	-0.021	33.594	0.000	0.000	0.000	0.000	0.000	0.000
65	C	278	LYS	1	0.860	0.931	31.223	-0.084	-0.084	0.000	0.000	0.000	0.000
66	C	279	MET	0	0.024	0.008	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	280	SER	0	-0.048	-0.014	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	281	ALA	0	-0.050	-0.020	37.683	0.001	0.001	0.000	0.000	0.000	0.000
69	C	282	GLU	-1	-0.979	-0.970	39.391	0.047	0.047	0.000	0.000	0.000	0.000
70	C	302	ALA	0	-0.025	-0.026	54.738	0.000	0.000	0.000	0.000	0.000	0.000
71	C	303	TRP	0	-0.015	-0.007	53.730	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	304	ASP	-1	-0.824	-0.888	53.581	0.041	0.041	0.000	0.000	0.000	0.000
73	C	305	LEU	0	0.002	-0.008	49.179	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	306	THR	0	-0.031	-0.031	51.930	0.002	0.002	0.000	0.000	0.000	0.000
75	C	307	GLU	-1	-0.849	-0.924	52.446	0.040	0.040	0.000	0.000	0.000	0.000
76	C	308	PHE	0	-0.001	-0.001	52.387	0.001	0.001	0.000	0.000	0.000	0.000
77	C	309	THR	0	-0.011	-0.008	47.954	0.003	0.003	0.000	0.000	0.000	0.000
78	C	310	ASP	-1	-0.880	-0.914	48.875	0.054	0.054	0.000	0.000	0.000	0.000
79	C	311	ALA	0	-0.008	-0.009	50.963	0.002	0.002	0.000	0.000	0.000	0.000
80	C	312	LEU	0	-0.026	-0.005	45.116	0.001	0.001	0.000	0.000	0.000	0.000
81	C	313	LYS	1	0.850	0.886	45.740	-0.055	-0.055	0.000	0.000	0.000	0.000
82	C	314	LYS	1	0.964	0.983	46.804	-0.045	-0.045	0.000	0.000	0.000	0.000
83	C	315	ALA	0	-0.013	-0.014	48.838	0.001	0.001	0.000	0.000	0.000	0.000
84	C	316	ASP	-1	-0.930	-0.957	42.432	0.075	0.075	0.000	0.000	0.000	0.000
85	C	317	HIS	1	0.785	0.864	40.760	-0.075	-0.075	0.000	0.000	0.000	0.000
86	C	318	GLN	0	-0.105	-0.042	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	319	ASP	-1	-0.844	-0.914	45.594	0.059	0.059	0.000	0.000	0.000	0.000
88	C	320	ASP	-1	-0.825	-0.901	42.861	0.083	0.083	0.000	0.000	0.000	0.000
89	C	321	GLY	0	-0.038	-0.011	42.627	0.004	0.004	0.000	0.000	0.000	0.000
90	C	322	GLY	0	-0.059	-0.038	43.669	0.002	0.002	0.000	0.000	0.000	0.000
91	C	323	ILE	0	-0.007	0.012	38.702	0.003	0.003	0.000	0.000	0.000	0.000
92	C	324	LYS	1	0.783	0.872	32.098	-0.139	-0.139	0.000	0.000	0.000	0.000
93	C	325	ASP	-1	-0.796	-0.884	35.594	0.118	0.118	0.000	0.000	0.000	0.000
94	C	326	TYR	0	-0.051	-0.048	30.273	0.006	0.006	0.000	0.000	0.000	0.000
95	C	327	GLY	0	0.023	0.023	31.353	0.010	0.010	0.000	0.000	0.000	0.000
96	C	328	ASP	-1	-0.888	-0.923	29.310	0.175	0.175	0.000	0.000	0.000	0.000
97	C	329	GLY	0	-0.024	-0.005	27.659	0.010	0.010	0.000	0.000	0.000	0.000
98	C	330	SER	0	-0.124	-0.085	25.766	0.023	0.023	0.000	0.000	0.000	0.000
99	C	331	ASN	0	-0.073	-0.051	25.536	0.005	0.005	0.000	0.000	0.000	0.000
100	C	332	PRO	0	0.018	0.034	25.138	-0.011	-0.011	0.000	0.000	0.000	0.000
101	C	333	THR	0	0.008	-0.010	27.388	0.011	0.011	0.000	0.000	0.000	0.000
102	C	334	PHE	0	-0.024	-0.032	25.819	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	335	ASP	-1	-0.843	-0.895	30.684	0.133	0.133	0.000	0.000	0.000	0.000
104	C	336	ILE	0	-0.029	-0.016	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	337	LYS	1	0.920	0.974	36.650	-0.094	-0.094	0.000	0.000	0.000	0.000
106	C	338	LYS	1	0.992	0.999	40.298	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:214:LEU)