FMO DATABASE

FMODB ID: 85QRY

Calculation Name: 5LZ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3P7

Base Structure: X-ray

Registration Date: 2023-06-22

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1140298.809524
FMO2-HF: Nuclear repulsion	1089511.578994
FMO2-HF: Total energy	-50787.23053
FMO2-MP2: Total energy	-50938.215414

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:368:VAL)

Summations of interaction energy for fragment #1(A:368:VAL)

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.
-3.456	-0.331	0.098	-1.71	-1.512	-0.002

Interaction energy analysis for fragmet #1(A:368:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.006

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	370	ALA	0	0.012	0.023	3.125	-1.809	1.316	0.098	-1.710	-1.512	-0.002
4	A	371	ALA	0	0.044	0.018	5.694	0.083	0.083	0.000	0.000	0.000	0.000
5	A	372	PRO	0	-0.016	-0.002	8.014	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	373	SER	0	-0.050	-0.024	11.537	0.079	0.079	0.000	0.000	0.000	0.000
7	A	374	MET	0	-0.050	-0.026	14.796	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	375	TRP	0	-0.048	-0.003	17.634	0.012	0.012	0.000	0.000	0.000	0.000
9	A	376	THR	0	-0.003	-0.023	21.624	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	377	ARG	1	0.805	0.894	25.331	0.162	0.162	0.000	0.000	0.000	0.000
11	A	378	PRO	0	0.096	0.058	28.605	0.000	0.000	0.000	0.000	0.000	0.000
12	A	379	GLN	0	-0.031	-0.003	31.396	0.000	0.000	0.000	0.000	0.000	0.000
13	A	380	ILE	0	0.031	0.004	32.254	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	381	LYS	1	0.921	0.966	33.570	0.078	0.078	0.000	0.000	0.000	0.000
15	A	382	ASP	-1	-0.726	-0.866	33.803	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	383	PHE	0	-0.042	-0.008	28.190	0.000	0.000	0.000	0.000	0.000	0.000
17	A	384	LYS	1	0.848	0.918	33.138	0.109	0.109	0.000	0.000	0.000	0.000
18	A	385	GLU	-1	-0.904	-0.952	35.129	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	386	LYS	1	0.774	0.879	33.218	0.127	0.127	0.000	0.000	0.000	0.000
20	A	387	ILE	0	-0.067	-0.014	30.204	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	388	GLN	0	-0.004	-0.028	34.086	0.002	0.002	0.000	0.000	0.000	0.000
22	A	389	GLN	0	-0.103	-0.044	37.187	0.006	0.006	0.000	0.000	0.000	0.000
23	A	390	ASP	-1	-0.827	-0.875	32.602	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	391	ALA	0	0.025	0.011	35.045	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	392	ASP	-1	-0.880	-0.937	31.581	-0.132	-0.132	0.000	0.000	0.000	0.000
26	A	393	SER	0	-0.061	-0.036	30.050	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	394	VAL	0	-0.020	-0.026	31.098	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	395	ILE	0	0.028	0.035	26.927	0.006	0.006	0.000	0.000	0.000	0.000
29	A	396	THR	0	-0.045	-0.043	31.622	0.008	0.008	0.000	0.000	0.000	0.000
30	A	397	VAL	0	-0.002	0.029	28.398	0.004	0.004	0.000	0.000	0.000	0.000
31	A	398	GLY	0	0.075	0.020	31.641	0.006	0.006	0.000	0.000	0.000	0.000
32	A	399	ARG	1	0.847	0.921	32.814	0.070	0.070	0.000	0.000	0.000	0.000
33	A	400	GLY	0	0.007	0.017	31.728	0.002	0.002	0.000	0.000	0.000	0.000
34	A	401	GLU	-1	-0.880	-0.919	29.853	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	402	VAL	0	-0.020	-0.031	23.864	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	403	VAL	0	0.060	0.046	25.661	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	404	THR	0	-0.034	-0.019	20.485	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	405	VAL	0	0.020	0.020	22.632	0.007	0.007	0.000	0.000	0.000	0.000
39	A	406	ARG	1	0.792	0.853	19.789	0.248	0.248	0.000	0.000	0.000	0.000
40	A	407	VAL	0	0.002	-0.003	19.058	0.025	0.025	0.000	0.000	0.000	0.000
41	A	408	PRO	0	-0.004	-0.009	18.158	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	409	THR	0	-0.018	0.007	13.112	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	410	HIS	0	0.023	0.017	16.444	0.027	0.027	0.000	0.000	0.000	0.000
44	A	411	GLU	-1	-0.799	-0.890	17.374	-0.285	-0.285	0.000	0.000	0.000	0.000
45	A	412	GLU	-1	-0.870	-0.896	18.525	-0.204	-0.204	0.000	0.000	0.000	0.000
46	A	413	GLY	0	-0.033	-0.029	17.264	0.020	0.020	0.000	0.000	0.000	0.000
47	A	414	SER	0	-0.014	-0.023	12.621	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	415	TYR	0	-0.010	0.012	12.148	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	416	LEU	0	-0.016	0.001	14.634	0.073	0.073	0.000	0.000	0.000	0.000
50	A	417	PHE	0	0.011	-0.009	16.579	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	418	TRP	0	-0.003	-0.001	14.815	0.005	0.005	0.000	0.000	0.000	0.000
52	A	419	GLU	-1	-0.784	-0.866	21.504	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	420	PHE	0	-0.016	-0.024	21.637	0.004	0.004	0.000	0.000	0.000	0.000
54	A	421	ALA	0	0.025	0.017	26.567	0.004	0.004	0.000	0.000	0.000	0.000
55	A	422	THR	0	0.022	0.006	29.572	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	423	ASP	-1	-0.806	-0.888	32.065	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	424	ASN	0	-0.052	-0.026	35.762	0.005	0.005	0.000	0.000	0.000	0.000
58	A	425	TYR	0	-0.011	-0.012	33.923	0.006	0.006	0.000	0.000	0.000	0.000
59	A	426	ASP	-1	-0.663	-0.773	28.928	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	427	ILE	0	0.000	0.010	25.740	0.006	0.006	0.000	0.000	0.000	0.000
61	A	428	GLY	0	0.016	0.018	24.276	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	429	PHE	0	0.023	0.008	18.400	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	430	GLY	0	0.070	0.029	17.477	0.007	0.007	0.000	0.000	0.000	0.000
64	A	431	VAL	0	-0.040	-0.004	13.964	0.014	0.014	0.000	0.000	0.000	0.000
65	A	432	TYR	0	-0.027	-0.027	12.461	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	433	PHE	0	-0.008	-0.007	9.962	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	434	GLU	-1	-0.755	-0.837	11.576	-0.325	-0.325	0.000	0.000	0.000	0.000
68	A	435	TRP	0	-0.019	-0.020	5.932	0.144	0.144	0.000	0.000	0.000	0.000
69	A	436	THR	0	-0.045	-0.022	12.521	0.093	0.093	0.000	0.000	0.000	0.000
70	A	474	PRO	0	0.024	0.008	16.198	0.007	0.007	0.000	0.000	0.000	0.000
71	A	475	LEU	0	-0.033	-0.015	8.170	0.028	0.028	0.000	0.000	0.000	0.000
72	A	476	LEU	0	-0.011	-0.019	11.746	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	477	ASP	-1	-0.836	-0.893	6.093	-1.251	-1.251	0.000	0.000	0.000	0.000
74	A	478	GLU	-1	-0.871	-0.939	8.969	-0.290	-0.290	0.000	0.000	0.000	0.000
75	A	479	ILE	0	-0.058	-0.022	8.603	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	480	VAL	0	-0.025	-0.025	10.561	0.027	0.027	0.000	0.000	0.000	0.000
77	A	481	PRO	0	0.037	0.043	12.969	0.024	0.024	0.000	0.000	0.000	0.000
78	A	482	VAL	0	-0.016	-0.024	15.386	0.014	0.014	0.000	0.000	0.000	0.000
79	A	483	TYR	0	-0.004	0.006	17.439	0.022	0.022	0.000	0.000	0.000	0.000
80	A	484	ARG	1	0.821	0.890	21.590	0.106	0.106	0.000	0.000	0.000	0.000
81	A	485	ARG	1	0.873	0.947	18.335	0.236	0.236	0.000	0.000	0.000	0.000
82	A	486	ASP	-1	-0.800	-0.890	25.686	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	487	CYS	0	-0.064	-0.036	26.865	0.001	0.001	0.000	0.000	0.000	0.000
84	A	488	HIS	0	-0.043	-0.018	28.920	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	489	GLU	-1	-0.912	-0.955	31.770	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	490	GLU	-1	-0.886	-0.932	28.758	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	491	VAL	0	-0.054	-0.017	26.726	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	492	TYR	0	0.003	-0.021	22.531	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	493	ALA	0	-0.018	-0.018	22.380	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	494	GLY	0	0.029	0.002	18.212	0.001	0.001	0.000	0.000	0.000	0.000
91	A	495	SER	0	-0.025	-0.002	16.032	0.009	0.009	0.000	0.000	0.000	0.000
92	A	496	HIS	0	0.031	0.012	7.915	0.178	0.178	0.000	0.000	0.000	0.000
93	A	497	GLN	0	0.002	0.001	7.669	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	498	TYR	0	-0.012	-0.012	9.537	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	499	PRO	0	-0.001	0.014	5.907	-0.129	-0.129	0.000	0.000	0.000	0.000
96	A	500	GLY	0	0.018	-0.002	6.492	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	501	ARG	1	0.813	0.895	9.333	0.388	0.388	0.000	0.000	0.000	0.000
98	A	502	GLY	0	0.045	0.010	12.728	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	503	VAL	0	-0.062	-0.022	14.199	0.045	0.045	0.000	0.000	0.000	0.000
100	A	504	TYR	0	0.017	0.001	11.496	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	505	LEU	0	-0.041	-0.024	15.703	0.075	0.075	0.000	0.000	0.000	0.000
102	A	506	LEU	0	0.027	0.012	17.407	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	507	LYS	1	0.858	0.933	18.438	0.267	0.267	0.000	0.000	0.000	0.000
104	A	508	PHE	0	0.049	0.006	20.993	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	509	ASP	-1	-0.848	-0.903	23.439	-0.149	-0.149	0.000	0.000	0.000	0.000
106	A	510	ASN	0	0.007	-0.043	25.490	0.004	0.004	0.000	0.000	0.000	0.000
107	A	511	SER	0	-0.021	-0.026	26.526	0.014	0.014	0.000	0.000	0.000	0.000
108	A	512	TYR	0	-0.101	-0.076	27.528	0.007	0.007	0.000	0.000	0.000	0.000
109	A	513	SER	0	-0.069	-0.037	30.728	0.010	0.010	0.000	0.000	0.000	0.000
110	A	514	LEU	0	0.050	0.013	33.579	0.000	0.000	0.000	0.000	0.000	0.000
111	A	515	TRP	0	-0.002	-0.013	36.617	0.002	0.002	0.000	0.000	0.000	0.000
112	A	516	ARG	1	0.887	0.957	36.040	0.075	0.075	0.000	0.000	0.000	0.000
113	A	517	SER	0	0.091	0.056	34.656	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	518	LYS	1	0.761	0.879	30.954	0.121	0.121	0.000	0.000	0.000	0.000
115	A	519	SER	0	0.031	0.020	32.546	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	520	VAL	0	-0.041	-0.025	27.373	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	521	TYR	0	-0.032	-0.024	30.762	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	522	TYR	0	-0.056	-0.056	25.129	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	523	ARG	1	0.864	0.921	26.031	0.178	0.178	0.000	0.000	0.000	0.000
120	A	524	VAL	0	0.001	-0.003	21.495	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	525	TYR	0	-0.041	-0.041	21.877	0.026	0.026	0.000	0.000	0.000	0.000
122	A	526	TYR	0	-0.027	-0.039	18.845	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	527	THR	0	0.015	0.010	17.372	0.032	0.032	0.000	0.000	0.000	0.000
124	A	528	ARG	1	0.897	0.960	16.977	0.136	0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:368:VAL)