FMO DATABASE

FMODB ID: G6L71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-595594.638161
FMO2-HF: Nuclear repulsion	553991.644744
FMO2-HF: Total energy	-41602.993418
FMO2-MP2: Total energy	-41726.450624

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.
-2.149	0.559	0.691	-1.158	-2.241	-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 : -0.004 / q_NPA : -0.030

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	0.839	0.911	3.868	1.042	2.190	-0.008	-0.565	-0.576	0.002
4	C	217	GLN	0	0.077	0.042	2.775	-2.189	-0.629	0.699	-0.593	-1.665	-0.006
5	C	218	PRO	0	-0.029	0.001	6.005	0.358	0.358	0.000	0.000	0.000	0.000
6	C	219	LYS	1	0.936	0.953	9.219	0.104	0.104	0.000	0.000	0.000	0.000
7	C	220	ILE	0	0.036	0.028	10.268	-0.030	-0.030	0.000	0.000	0.000	0.000
8	C	221	THR	0	-0.027	-0.036	13.072	0.042	0.042	0.000	0.000	0.000	0.000
9	C	222	LEU	0	-0.013	-0.014	15.348	0.020	0.020	0.000	0.000	0.000	0.000
10	C	223	GLU	-1	-0.814	-0.920	17.187	0.036	0.036	0.000	0.000	0.000	0.000
11	C	224	GLU	-1	-0.760	-0.846	14.852	-0.112	-0.112	0.000	0.000	0.000	0.000
12	C	225	PHE	0	-0.054	-0.035	11.775	0.015	0.015	0.000	0.000	0.000	0.000
13	C	226	ILE	0	-0.063	-0.040	14.544	0.019	0.019	0.000	0.000	0.000	0.000
14	C	227	GLU	-1	-0.950	-0.969	17.792	-0.011	-0.011	0.000	0.000	0.000	0.000
15	C	228	THR	0	-0.047	-0.026	15.833	-0.021	-0.021	0.000	0.000	0.000	0.000
16	C	229	GLU	-1	-0.844	-0.908	10.712	-0.131	-0.131	0.000	0.000	0.000	0.000
17	C	230	ARG	1	0.926	0.968	11.817	-0.139	-0.139	0.000	0.000	0.000	0.000
18	C	231	GLY	0	-0.026	-0.017	13.469	0.023	0.023	0.000	0.000	0.000	0.000
19	C	232	LYS	1	0.819	0.902	11.002	0.178	0.178	0.000	0.000	0.000	0.000
20	C	233	LEU	0	-0.066	-0.017	8.277	0.005	0.005	0.000	0.000	0.000	0.000
21	C	234	ASP	-1	-0.772	-0.872	11.539	0.090	0.090	0.000	0.000	0.000	0.000
22	C	235	LYS	1	1.001	0.965	13.220	-0.058	-0.058	0.000	0.000	0.000	0.000
23	C	236	SER	0	-0.096	-0.052	15.602	0.021	0.021	0.000	0.000	0.000	0.000
24	C	237	LYS	1	0.929	0.965	11.755	-0.125	-0.125	0.000	0.000	0.000	0.000
25	C	238	LEU	0	-0.043	0.001	11.158	0.066	0.066	0.000	0.000	0.000	0.000
26	C	239	THR	0	-0.001	0.005	11.636	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	240	PRO	0	0.001	0.001	13.377	0.015	0.015	0.000	0.000	0.000	0.000
28	C	241	ILE	0	0.050	0.029	14.903	0.038	0.038	0.000	0.000	0.000	0.000
29	C	242	THR	0	0.025	0.014	16.818	-0.022	-0.022	0.000	0.000	0.000	0.000
30	C	243	ILE	0	0.080	0.019	18.699	0.032	0.032	0.000	0.000	0.000	0.000
31	C	244	ALA	0	0.008	0.015	19.777	0.020	0.020	0.000	0.000	0.000	0.000
32	C	245	ASN	0	0.005	-0.017	14.982	0.033	0.033	0.000	0.000	0.000	0.000
33	C	246	PHE	0	0.010	0.008	14.616	0.075	0.075	0.000	0.000	0.000	0.000
34	C	247	ALA	0	0.023	0.011	15.408	0.047	0.047	0.000	0.000	0.000	0.000
35	C	248	GLN	0	0.029	0.010	12.194	-0.066	-0.066	0.000	0.000	0.000	0.000
36	C	249	TRP	0	0.029	0.013	8.534	-0.008	-0.008	0.000	0.000	0.000	0.000
37	C	250	LYS	1	0.945	0.967	11.795	-0.327	-0.327	0.000	0.000	0.000	0.000
38	C	251	LYS	1	0.844	0.922	14.199	-0.644	-0.644	0.000	0.000	0.000	0.000
39	C	252	ASP	-1	-0.793	-0.893	10.101	0.908	0.908	0.000	0.000	0.000	0.000
40	C	253	HIS	0	-0.021	0.002	10.401	-0.057	-0.057	0.000	0.000	0.000	0.000
41	C	254	VAL	0	0.004	-0.016	11.651	-0.025	-0.025	0.000	0.000	0.000	0.000
42	C	255	ILE	0	0.029	0.020	13.162	-0.050	-0.050	0.000	0.000	0.000	0.000
43	C	256	ALA	0	0.017	0.012	9.808	-0.037	-0.037	0.000	0.000	0.000	0.000
44	C	257	LYS	1	0.866	0.941	11.693	-0.584	-0.584	0.000	0.000	0.000	0.000
45	C	258	ILE	0	0.057	0.032	14.334	-0.064	-0.064	0.000	0.000	0.000	0.000
46	C	259	ASN	0	0.008	-0.001	12.865	-0.152	-0.152	0.000	0.000	0.000	0.000
47	C	260	ALA	0	-0.020	-0.012	12.359	-0.066	-0.066	0.000	0.000	0.000	0.000
48	C	261	GLU	-1	-0.792	-0.894	14.126	0.092	0.092	0.000	0.000	0.000	0.000
49	C	262	LYS	1	0.927	0.970	17.456	-0.370	-0.370	0.000	0.000	0.000	0.000
50	C	263	LYS	1	0.921	0.957	12.757	-0.168	-0.168	0.000	0.000	0.000	0.000
51	C	264	LEU	0	0.045	0.030	17.102	-0.046	-0.046	0.000	0.000	0.000	0.000
52	C	265	SER	0	0.000	-0.015	19.629	-0.023	-0.023	0.000	0.000	0.000	0.000
53	C	266	SER	0	-0.071	-0.034	21.116	-0.017	-0.017	0.000	0.000	0.000	0.000
54	C	267	LYS	1	0.831	0.915	18.502	-0.042	-0.042	0.000	0.000	0.000	0.000
55	C	268	ARG	1	0.828	0.932	23.426	-0.117	-0.117	0.000	0.000	0.000	0.000
56	C	269	LYS	1	0.977	0.981	25.472	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	270	PRO	0	-0.019	-0.006	28.943	0.007	0.007	0.000	0.000	0.000	0.000
58	C	271	THR	0	0.013	-0.027	29.584	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	272	GLY	0	0.061	0.020	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	273	ARG	1	1.006	1.004	31.088	-0.095	-0.095	0.000	0.000	0.000	0.000
61	C	274	GLU	-1	-0.798	-0.883	28.201	0.087	0.087	0.000	0.000	0.000	0.000
62	C	275	ILE	0	-0.050	-0.023	33.112	0.000	0.000	0.000	0.000	0.000	0.000
63	C	276	ILE	0	0.063	0.028	35.885	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	277	LEU	0	-0.003	-0.004	33.500	0.000	0.000	0.000	0.000	0.000	0.000
65	C	278	LYS	1	0.900	0.966	30.712	-0.056	-0.056	0.000	0.000	0.000	0.000
66	C	279	MET	0	0.011	-0.003	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	280	SER	0	-0.038	-0.006	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	281	ALA	0	-0.070	-0.026	37.423	0.000	0.000	0.000	0.000	0.000	0.000
69	C	282	GLU	-1	-0.977	-0.975	39.288	0.036	0.036	0.000	0.000	0.000	0.000
70	C	302	ALA	0	-0.025	-0.025	54.385	0.000	0.000	0.000	0.000	0.000	0.000
71	C	303	TRP	0	-0.005	-0.006	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	304	ASP	-1	-0.831	-0.891	53.210	0.031	0.031	0.000	0.000	0.000	0.000
73	C	305	LEU	0	-0.001	-0.011	48.710	0.000	0.000	0.000	0.000	0.000	0.000
74	C	306	THR	0	-0.007	-0.022	51.975	0.002	0.002	0.000	0.000	0.000	0.000
75	C	307	GLU	-1	-0.881	-0.933	52.687	0.032	0.032	0.000	0.000	0.000	0.000
76	C	308	PHE	0	-0.014	-0.010	52.301	0.001	0.001	0.000	0.000	0.000	0.000
77	C	309	THR	0	-0.025	-0.018	47.921	0.002	0.002	0.000	0.000	0.000	0.000
78	C	310	ASP	-1	-0.890	-0.942	49.103	0.045	0.045	0.000	0.000	0.000	0.000
79	C	311	ALA	0	-0.002	-0.007	50.518	0.002	0.002	0.000	0.000	0.000	0.000
80	C	312	LEU	0	-0.018	0.004	45.023	0.001	0.001	0.000	0.000	0.000	0.000
81	C	313	LYS	1	0.892	0.931	45.555	-0.044	-0.044	0.000	0.000	0.000	0.000
82	C	314	LYS	1	0.975	0.985	46.516	-0.037	-0.037	0.000	0.000	0.000	0.000
83	C	315	ALA	0	-0.020	-0.018	48.571	0.001	0.001	0.000	0.000	0.000	0.000
84	C	316	ASP	-1	-0.935	-0.965	42.327	0.061	0.061	0.000	0.000	0.000	0.000
85	C	317	HIS	1	0.781	0.867	40.464	-0.063	-0.063	0.000	0.000	0.000	0.000
86	C	318	GLN	0	-0.108	-0.040	45.125	0.000	0.000	0.000	0.000	0.000	0.000
87	C	319	ASP	-1	-0.876	-0.927	45.253	0.050	0.050	0.000	0.000	0.000	0.000
88	C	320	ASP	-1	-0.811	-0.898	42.419	0.071	0.071	0.000	0.000	0.000	0.000
89	C	321	GLY	0	-0.054	-0.017	42.303	0.004	0.004	0.000	0.000	0.000	0.000
90	C	322	GLY	0	-0.085	-0.042	42.908	0.003	0.003	0.000	0.000	0.000	0.000
91	C	323	ILE	0	-0.018	-0.005	38.133	0.002	0.002	0.000	0.000	0.000	0.000
92	C	324	LYS	1	0.791	0.886	31.311	-0.128	-0.128	0.000	0.000	0.000	0.000
93	C	325	ASP	-1	-0.811	-0.903	35.458	0.099	0.099	0.000	0.000	0.000	0.000
94	C	326	TYR	0	-0.051	-0.035	29.590	0.008	0.008	0.000	0.000	0.000	0.000
95	C	327	GLY	0	0.047	0.031	30.928	0.010	0.010	0.000	0.000	0.000	0.000
96	C	328	ASP	-1	-0.900	-0.930	29.497	0.152	0.152	0.000	0.000	0.000	0.000
97	C	329	GLY	0	-0.028	-0.009	27.230	0.007	0.007	0.000	0.000	0.000	0.000
98	C	330	SER	0	-0.127	-0.087	25.320	0.023	0.023	0.000	0.000	0.000	0.000
99	C	331	ASN	0	-0.081	-0.052	24.930	0.008	0.008	0.000	0.000	0.000	0.000
100	C	332	PRO	0	0.035	0.041	24.710	-0.010	-0.010	0.000	0.000	0.000	0.000
101	C	333	THR	0	0.006	0.002	27.144	0.011	0.011	0.000	0.000	0.000	0.000
102	C	334	PHE	0	-0.016	-0.031	25.567	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	335	ASP	-1	-0.859	-0.907	30.526	0.130	0.130	0.000	0.000	0.000	0.000
104	C	336	ILE	0	-0.025	-0.009	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	337	LYS	1	0.981	0.992	36.117	-0.088	-0.088	0.000	0.000	0.000	0.000
106	C	338	LYS	1	0.996	1.001	39.798	-0.062	-0.062	0.000	0.000	0.000	0.000

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