FMO DATABASE

FMODB ID: 39J8L

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	OptH
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	-858995.181729
FMO2-HF: Nuclear repulsion	814928.96969
FMO2-HF: Total energy	-44066.212039
FMO2-MP2: Total energy	-44194.599844

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.
-12.547	-8.822	6.693	-4.342	-6.076	0.035

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 : 0.033 / q_NPA : 0.007

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	0.085	0.060	2.763	-2.746	-0.051	0.615	-1.353	-1.956	0.009
4	A	176	PHE	0	-0.043	-0.018	2.055	-9.093	-8.728	6.045	-2.772	-3.639	0.024
5	A	177	PHE	0	0.001	-0.007	3.798	-1.858	-1.296	0.034	-0.205	-0.390	0.002
6	A	178	PHE	0	0.049	0.006	6.182	-0.271	-0.271	0.000	0.000	0.000	0.000
7	A	179	ARG	1	0.940	0.990	6.792	-0.652	-0.652	0.000	0.000	0.000	0.000
8	A	180	ARG	1	0.865	0.932	7.997	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	181	MET	0	-0.053	-0.024	9.997	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	182	SER	0	-0.042	0.007	11.453	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	183	PRO	0	-0.003	-0.001	13.270	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	184	ALA	0	0.019	-0.001	16.909	0.004	0.004	0.000	0.000	0.000	0.000
13	A	185	ASP	-1	-0.886	-0.948	18.977	0.098	0.098	0.000	0.000	0.000	0.000
14	A	186	LYS	1	0.895	0.944	13.578	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	187	ARG	1	0.949	0.978	19.812	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	188	LYS	1	0.999	0.998	22.638	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	189	LEU	0	0.038	0.024	16.219	0.005	0.005	0.000	0.000	0.000	0.000
18	A	190	LEU	0	0.005	-0.003	19.592	0.012	0.012	0.000	0.000	0.000	0.000
19	A	191	ASP	-1	-0.871	-0.906	21.655	0.135	0.135	0.000	0.000	0.000	0.000
20	A	192	GLU	-1	-0.954	-0.986	20.793	0.277	0.277	0.000	0.000	0.000	0.000
21	A	193	LEU	0	-0.018	-0.016	17.258	0.002	0.002	0.000	0.000	0.000	0.000
22	A	194	ARG	1	0.881	0.923	21.559	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	195	SER	0	-0.052	-0.015	24.980	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	196	ILE	0	0.025	0.007	20.852	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	197	TYR	0	0.040	-0.014	22.497	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	198	ARG	1	0.893	0.931	24.959	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	199	THR	0	-0.082	-0.045	26.574	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	200	ILE	0	0.045	0.026	22.510	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	201	VAL	0	0.006	-0.006	27.090	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	202	LEU	0	-0.099	-0.049	29.724	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	203	GLU	-1	-0.897	-0.953	28.613	0.177	0.177	0.000	0.000	0.000	0.000
32	A	204	TYR	0	-0.081	-0.067	25.994	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	205	PHE	0	-0.061	-0.030	30.570	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	206	ASN	0	-0.053	-0.019	33.014	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	207	THR	0	0.023	-0.003	32.824	0.008	0.008	0.000	0.000	0.000	0.000
36	A	208	ASP	-1	-0.954	-0.971	34.123	0.117	0.117	0.000	0.000	0.000	0.000
37	A	209	ALA	0	0.010	0.028	31.289	0.004	0.004	0.000	0.000	0.000	0.000
38	A	210	LYS	1	0.891	0.945	24.044	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	211	VAL	0	0.115	0.047	25.982	0.016	0.016	0.000	0.000	0.000	0.000
40	A	212	ASN	0	-0.046	-0.034	21.459	0.017	0.017	0.000	0.000	0.000	0.000
41	A	213	GLU	-1	-0.877	-0.939	21.775	0.270	0.270	0.000	0.000	0.000	0.000
42	A	214	ARG	1	0.868	0.929	21.556	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	215	ILE	0	0.000	-0.006	19.751	0.016	0.016	0.000	0.000	0.000	0.000
44	A	216	ASP	-1	-0.899	-0.942	17.608	0.448	0.448	0.000	0.000	0.000	0.000
45	A	217	GLU	-1	-0.916	-0.954	16.869	0.362	0.362	0.000	0.000	0.000	0.000
46	A	218	PHE	0	-0.036	-0.016	17.969	0.030	0.030	0.000	0.000	0.000	0.000
47	A	219	VAL	0	0.015	0.007	13.688	0.035	0.035	0.000	0.000	0.000	0.000
48	A	220	SER	0	-0.013	-0.004	12.981	0.126	0.126	0.000	0.000	0.000	0.000
49	A	221	LYS	1	0.923	0.965	13.173	-0.292	-0.292	0.000	0.000	0.000	0.000
50	A	222	ALA	0	-0.001	-0.004	14.566	0.001	0.001	0.000	0.000	0.000	0.000
51	A	223	PHE	0	-0.010	-0.006	5.526	0.064	0.064	0.000	0.000	0.000	0.000
52	A	224	PHE	0	-0.057	-0.023	9.677	0.120	0.120	0.000	0.000	0.000	0.000
53	A	225	ALA	0	-0.009	-0.012	11.431	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	226	ASP	-1	-0.881	-0.951	9.558	0.360	0.360	0.000	0.000	0.000	0.000
55	A	227	ILE	0	-0.064	-0.013	11.255	-0.133	-0.133	0.000	0.000	0.000	0.000
56	A	228	SER	0	-0.001	-0.003	13.469	0.020	0.020	0.000	0.000	0.000	0.000
57	A	229	VAL	0	0.087	0.017	14.747	0.013	0.013	0.000	0.000	0.000	0.000
58	A	230	SER	0	-0.033	-0.010	16.995	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	231	GLN	0	0.095	0.036	17.307	0.019	0.019	0.000	0.000	0.000	0.000
60	A	232	VAL	0	-0.005	0.010	17.202	0.005	0.005	0.000	0.000	0.000	0.000
61	A	233	LEU	0	-0.011	-0.008	20.094	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	234	GLU	-1	-0.946	-0.974	22.713	0.091	0.091	0.000	0.000	0.000	0.000
63	A	235	ILE	0	0.018	0.017	20.749	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	236	HIS	0	0.028	0.049	24.426	0.004	0.004	0.000	0.000	0.000	0.000
65	A	237	VAL	0	-0.015	-0.022	26.245	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	238	GLU	-1	-0.795	-0.896	26.635	0.115	0.115	0.000	0.000	0.000	0.000
67	A	239	LEU	0	-0.056	-0.034	26.997	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	240	MET	0	-0.035	-0.003	29.594	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	241	ASP	-1	-0.853	-0.916	32.449	0.064	0.064	0.000	0.000	0.000	0.000
70	A	242	THR	0	-0.136	-0.078	32.569	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	243	PHE	0	-0.005	-0.026	31.103	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	244	SER	0	0.091	0.049	36.018	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	245	LYS	1	0.943	0.989	37.030	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	246	GLN	0	-0.092	-0.042	35.740	0.000	0.000	0.000	0.000	0.000	0.000
75	A	247	LEU	0	-0.006	-0.005	38.854	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	248	LYS	1	0.872	0.943	41.807	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	249	LEU	0	-0.044	-0.004	39.264	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	250	GLU	-1	-0.900	-0.949	43.001	0.036	0.036	0.000	0.000	0.000	0.000
79	A	251	GLY	0	0.094	0.071	44.490	0.000	0.000	0.000	0.000	0.000	0.000
80	A	252	ARG	1	0.953	0.959	43.050	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	253	SER	0	-0.071	-0.040	43.418	0.003	0.003	0.000	0.000	0.000	0.000
82	A	254	GLU	-1	-0.853	-0.948	38.951	0.054	0.054	0.000	0.000	0.000	0.000
83	A	255	ASP	-1	-0.913	-0.965	38.364	0.053	0.053	0.000	0.000	0.000	0.000
84	A	256	ILE	0	-0.077	-0.029	38.714	0.002	0.002	0.000	0.000	0.000	0.000
85	A	257	LEU	0	-0.006	-0.011	34.719	0.006	0.006	0.000	0.000	0.000	0.000
86	A	258	LEU	0	-0.027	-0.010	33.862	0.006	0.006	0.000	0.000	0.000	0.000
87	A	259	ASP	-1	-0.857	-0.925	33.214	0.083	0.083	0.000	0.000	0.000	0.000
88	A	260	TYR	0	-0.027	-0.013	30.091	0.005	0.005	0.000	0.000	0.000	0.000
89	A	261	ARG	1	0.915	0.947	28.662	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	262	LEU	0	0.011	0.007	27.356	0.006	0.006	0.000	0.000	0.000	0.000
91	A	263	THR	0	0.042	0.030	25.919	0.007	0.007	0.000	0.000	0.000	0.000
92	A	264	LEU	0	-0.003	0.009	22.638	0.019	0.019	0.000	0.000	0.000	0.000
93	A	265	ILE	0	-0.033	-0.019	22.493	0.015	0.015	0.000	0.000	0.000	0.000
94	A	266	ASP	-1	-0.803	-0.867	21.793	0.238	0.238	0.000	0.000	0.000	0.000
95	A	267	VAL	0	0.046	0.022	19.336	0.032	0.032	0.000	0.000	0.000	0.000
96	A	268	ILE	0	-0.026	-0.022	17.533	0.043	0.043	0.000	0.000	0.000	0.000
97	A	269	ALA	0	-0.016	-0.003	16.937	0.024	0.024	0.000	0.000	0.000	0.000
98	A	270	HIS	0	-0.020	-0.014	16.849	0.035	0.035	0.000	0.000	0.000	0.000
99	A	271	LEU	0	-0.007	0.003	12.398	0.077	0.077	0.000	0.000	0.000	0.000
100	A	272	CYS	0	-0.069	-0.041	12.423	0.080	0.080	0.000	0.000	0.000	0.000
101	A	273	GLU	-1	-0.792	-0.922	12.351	0.332	0.332	0.000	0.000	0.000	0.000
102	A	274	MET	0	-0.046	0.004	9.269	0.075	0.075	0.000	0.000	0.000	0.000
103	A	275	TYR	0	-0.042	-0.031	6.691	0.267	0.267	0.000	0.000	0.000	0.000
104	A	276	ARG	1	0.830	0.925	7.919	-0.245	-0.245	0.000	0.000	0.000	0.000
105	A	277	ARG	1	0.930	0.961	9.751	-0.512	-0.512	0.000	0.000	0.000	0.000
106	A	278	SER	0	-0.067	-0.009	4.516	0.526	0.629	-0.001	-0.012	-0.091	0.000

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