FMO DATABASE

FMODB ID: LZN99

Calculation Name: 1V2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q79V62

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	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	-859030.757203
FMO2-HF: Nuclear repulsion	814963.985798
FMO2-HF: Total energy	-44066.771405
FMO2-MP2: Total energy	-44195.199505

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:173:SER)

Summations of interaction energy for fragment #1(A:173:SER)

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.
-11.558	-6.751	4.873	-3.977	-5.703	0.031

Interaction energy analysis for fragmet #1(A:173:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.005

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	175	ALA	0	0.075	0.056	2.737	-2.952	-0.267	0.626	-1.354	-1.958	0.009
4	A	176	PHE	0	-0.029	-0.013	2.161	-8.829	-7.319	4.226	-2.416	-3.319	0.021
5	A	177	PHE	0	0.004	-0.003	3.922	-1.498	-0.983	0.022	-0.196	-0.341	0.001
6	A	178	PHE	0	0.052	0.001	6.289	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	179	ARG	1	0.842	0.893	6.892	-0.472	-0.472	0.000	0.000	0.000	0.000
8	A	180	ARG	1	0.838	0.921	7.950	0.053	0.053	0.000	0.000	0.000	0.000
9	A	181	MET	0	-0.026	-0.016	9.973	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	182	SER	0	-0.029	0.018	11.573	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	183	PRO	0	-0.001	-0.001	13.373	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	184	ALA	0	0.028	0.000	17.004	0.006	0.006	0.000	0.000	0.000	0.000
13	A	185	ASP	-1	-0.843	-0.895	19.076	0.098	0.098	0.000	0.000	0.000	0.000
14	A	186	LYS	1	0.873	0.926	13.357	-0.270	-0.270	0.000	0.000	0.000	0.000
15	A	187	ARG	1	0.901	0.924	19.888	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	188	LYS	1	0.994	0.994	22.618	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	189	LEU	0	0.029	0.020	16.336	0.004	0.004	0.000	0.000	0.000	0.000
18	A	190	LEU	0	0.020	0.003	19.746	0.014	0.014	0.000	0.000	0.000	0.000
19	A	191	ASP	-1	-0.851	-0.907	21.700	0.136	0.136	0.000	0.000	0.000	0.000
20	A	192	GLU	-1	-0.863	-0.925	20.710	0.291	0.291	0.000	0.000	0.000	0.000
21	A	193	LEU	0	-0.015	-0.014	17.257	0.003	0.003	0.000	0.000	0.000	0.000
22	A	194	ARG	1	0.835	0.892	21.583	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	195	SER	0	-0.060	-0.022	25.000	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	196	ILE	0	0.020	0.006	20.922	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	197	TYR	0	0.039	0.002	22.442	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	198	ARG	1	0.889	0.937	24.953	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	199	THR	0	-0.063	-0.029	26.623	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	200	ILE	0	0.029	0.021	22.501	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	201	VAL	0	0.006	-0.006	27.110	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	202	LEU	0	-0.095	-0.048	29.698	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	203	GLU	-1	-0.875	-0.945	28.866	0.181	0.181	0.000	0.000	0.000	0.000
32	A	204	TYR	0	-0.072	-0.054	26.067	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	205	PHE	0	-0.048	-0.023	30.587	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	206	ASN	0	-0.058	-0.023	33.027	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	207	THR	0	0.016	-0.002	32.839	0.008	0.008	0.000	0.000	0.000	0.000
36	A	208	ASP	-1	-0.956	-0.979	34.138	0.120	0.120	0.000	0.000	0.000	0.000
37	A	209	ALA	0	0.008	0.032	31.353	0.003	0.003	0.000	0.000	0.000	0.000
38	A	210	LYS	1	0.798	0.871	24.316	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	211	VAL	0	0.107	0.042	26.053	0.016	0.016	0.000	0.000	0.000	0.000
40	A	212	ASN	0	-0.034	-0.021	21.180	0.001	0.001	0.000	0.000	0.000	0.000
41	A	213	GLU	-1	-0.803	-0.880	21.791	0.281	0.281	0.000	0.000	0.000	0.000
42	A	214	ARG	1	0.844	0.914	21.574	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	215	ILE	0	-0.015	-0.017	19.801	0.016	0.016	0.000	0.000	0.000	0.000
44	A	216	ASP	-1	-0.879	-0.935	17.630	0.445	0.445	0.000	0.000	0.000	0.000
45	A	217	GLU	-1	-0.886	-0.938	16.888	0.362	0.362	0.000	0.000	0.000	0.000
46	A	218	PHE	0	-0.033	-0.013	17.990	0.029	0.029	0.000	0.000	0.000	0.000
47	A	219	VAL	0	0.012	0.004	13.756	0.033	0.033	0.000	0.000	0.000	0.000
48	A	220	SER	0	-0.014	-0.005	13.004	0.131	0.131	0.000	0.000	0.000	0.000
49	A	221	LYS	1	0.833	0.904	13.197	-0.271	-0.271	0.000	0.000	0.000	0.000
50	A	222	ALA	0	0.003	-0.001	14.578	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	223	PHE	0	-0.006	-0.007	5.681	0.063	0.063	0.000	0.000	0.000	0.000
52	A	224	PHE	0	-0.063	-0.021	9.712	0.109	0.109	0.000	0.000	0.000	0.000
53	A	225	ALA	0	-0.014	-0.012	11.501	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	226	ASP	-1	-0.806	-0.859	9.150	0.403	0.403	0.000	0.000	0.000	0.000
55	A	227	ILE	0	-0.042	0.000	11.299	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	228	SER	0	-0.005	-0.017	13.494	0.025	0.025	0.000	0.000	0.000	0.000
57	A	229	VAL	0	0.078	0.011	14.737	0.013	0.013	0.000	0.000	0.000	0.000
58	A	230	SER	0	0.000	0.001	16.987	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	231	GLN	0	0.065	0.041	17.398	0.012	0.012	0.000	0.000	0.000	0.000
60	A	232	VAL	0	0.001	0.012	17.199	0.004	0.004	0.000	0.000	0.000	0.000
61	A	233	LEU	0	-0.018	-0.008	20.100	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	234	GLU	-1	-0.935	-0.973	22.712	0.094	0.094	0.000	0.000	0.000	0.000
63	A	235	ILE	0	0.027	0.017	20.865	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	236	HIS	0	0.041	0.040	24.427	0.004	0.004	0.000	0.000	0.000	0.000
65	A	237	VAL	0	-0.012	-0.018	26.230	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	238	GLU	-1	-0.797	-0.879	26.764	0.117	0.117	0.000	0.000	0.000	0.000
67	A	239	LEU	0	-0.041	-0.021	27.243	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	240	MET	0	-0.051	-0.005	29.818	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	241	ASP	-1	-0.846	-0.916	32.435	0.065	0.065	0.000	0.000	0.000	0.000
70	A	242	THR	0	-0.153	-0.088	32.473	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	243	PHE	0	-0.002	-0.025	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	244	SER	0	0.071	0.047	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	245	LYS	1	0.962	0.989	36.743	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	246	GLN	0	-0.081	-0.043	35.905	0.001	0.001	0.000	0.000	0.000	0.000
75	A	247	LEU	0	-0.012	-0.007	38.711	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	248	LYS	1	0.868	0.940	41.799	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	249	LEU	0	-0.044	-0.002	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	250	GLU	-1	-0.941	-0.972	43.001	0.037	0.037	0.000	0.000	0.000	0.000
79	A	251	GLY	0	0.077	0.049	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	252	ARG	1	0.921	0.945	43.036	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	253	SER	0	-0.040	-0.004	43.393	0.003	0.003	0.000	0.000	0.000	0.000
82	A	254	GLU	-1	-0.787	-0.923	38.838	0.056	0.056	0.000	0.000	0.000	0.000
83	A	255	ASP	-1	-0.910	-0.967	38.343	0.055	0.055	0.000	0.000	0.000	0.000
84	A	256	ILE	0	-0.076	-0.030	38.680	0.003	0.003	0.000	0.000	0.000	0.000
85	A	257	LEU	0	-0.002	-0.006	34.614	0.006	0.006	0.000	0.000	0.000	0.000
86	A	258	LEU	0	-0.038	-0.011	33.819	0.007	0.007	0.000	0.000	0.000	0.000
87	A	259	ASP	-1	-0.857	-0.930	33.172	0.088	0.088	0.000	0.000	0.000	0.000
88	A	260	TYR	0	-0.015	-0.014	30.042	0.005	0.005	0.000	0.000	0.000	0.000
89	A	261	ARG	1	0.905	0.949	28.616	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	262	LEU	0	0.008	0.005	27.308	0.007	0.007	0.000	0.000	0.000	0.000
91	A	263	THR	0	0.044	0.026	25.866	0.007	0.007	0.000	0.000	0.000	0.000
92	A	264	LEU	0	-0.010	0.008	22.651	0.020	0.020	0.000	0.000	0.000	0.000
93	A	265	ILE	0	-0.034	-0.021	22.451	0.016	0.016	0.000	0.000	0.000	0.000
94	A	266	ASP	-1	-0.805	-0.866	21.732	0.249	0.249	0.000	0.000	0.000	0.000
95	A	267	VAL	0	0.045	0.015	19.421	0.033	0.033	0.000	0.000	0.000	0.000
96	A	268	ILE	0	-0.021	-0.019	17.612	0.045	0.045	0.000	0.000	0.000	0.000
97	A	269	ALA	0	-0.018	-0.003	16.879	0.028	0.028	0.000	0.000	0.000	0.000
98	A	270	HIS	0	-0.017	-0.012	16.785	0.040	0.040	0.000	0.000	0.000	0.000
99	A	271	LEU	0	-0.006	0.002	12.397	0.082	0.082	0.000	0.000	0.000	0.000
100	A	272	CYS	0	-0.046	-0.032	12.351	0.082	0.082	0.000	0.000	0.000	0.000
101	A	273	GLU	-1	-0.755	-0.871	12.261	0.373	0.373	0.000	0.000	0.000	0.000
102	A	274	MET	0	-0.024	0.007	9.411	0.036	0.036	0.000	0.000	0.000	0.000
103	A	275	TYR	0	-0.032	-0.027	6.551	0.287	0.287	0.000	0.000	0.000	0.000
104	A	276	ARG	1	0.816	0.911	7.810	-0.245	-0.245	0.000	0.000	0.000	0.000
105	A	277	ARG	1	0.829	0.905	9.752	-0.525	-0.525	0.000	0.000	0.000	0.000
106	A	278	SER	0	-0.051	-0.005	4.515	0.651	0.748	-0.001	-0.011	-0.085	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:173:SER)