FMO DATABASE

FMODB ID: 948K2

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	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	-863189.903986
FMO2-HF: Nuclear repulsion	819122.92946
FMO2-HF: Total energy	-44066.974526
FMO2-MP2: Total energy	-44195.385465

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.
-11.388	-7.058	5.055	-3.812	-5.573	0.025

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 : 0.029 / 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	0.055	2.743	-2.883	-0.350	0.691	-1.319	-1.905	0.008
4	A	176	PHE	0	-0.034	-0.018	2.191	-8.075	-6.945	4.353	-2.273	-3.210	0.016
5	A	177	PHE	0	-0.001	-0.004	3.943	-1.602	-1.099	0.011	-0.181	-0.333	0.001
6	A	178	PHE	0	0.055	0.012	6.135	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	179	ARG	1	0.842	0.889	6.895	-0.477	-0.477	0.000	0.000	0.000	0.000
8	A	180	ARG	1	0.838	0.917	7.907	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	181	MET	0	-0.022	-0.005	9.660	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	182	SER	0	-0.005	0.024	11.557	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	183	PRO	0	-0.011	-0.004	13.360	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	184	ALA	0	0.049	0.009	16.944	0.001	0.001	0.000	0.000	0.000	0.000
13	A	185	ASP	-1	-0.838	-0.899	19.022	0.100	0.100	0.000	0.000	0.000	0.000
14	A	186	LYS	1	0.845	0.914	13.055	-0.278	-0.278	0.000	0.000	0.000	0.000
15	A	187	ARG	1	0.871	0.911	19.466	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	188	LYS	1	0.981	0.989	22.296	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	189	LEU	0	0.033	0.023	16.044	0.005	0.005	0.000	0.000	0.000	0.000
18	A	190	LEU	0	0.026	0.011	19.062	0.010	0.010	0.000	0.000	0.000	0.000
19	A	191	ASP	-1	-0.836	-0.898	21.318	0.115	0.115	0.000	0.000	0.000	0.000
20	A	192	GLU	-1	-0.855	-0.920	20.473	0.263	0.263	0.000	0.000	0.000	0.000
21	A	193	LEU	0	-0.013	-0.004	16.972	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	194	ARG	1	0.810	0.869	21.412	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	195	SER	0	-0.050	-0.017	24.940	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	196	ILE	0	0.013	0.007	20.658	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	197	TYR	0	0.044	0.003	22.326	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	198	ARG	1	0.862	0.931	24.777	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	199	THR	0	-0.050	-0.027	26.389	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	200	ILE	0	0.015	0.010	22.124	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	201	VAL	0	0.000	-0.011	26.753	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	202	LEU	0	-0.081	-0.036	29.493	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	203	GLU	-1	-0.858	-0.936	28.960	0.141	0.141	0.000	0.000	0.000	0.000
32	A	204	TYR	0	-0.059	-0.056	25.571	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	205	PHE	0	-0.039	-0.021	30.087	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	206	ASN	0	-0.061	-0.015	32.812	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	207	THR	0	0.036	0.005	33.177	0.005	0.005	0.000	0.000	0.000	0.000
36	A	208	ASP	-1	-0.964	-0.979	34.252	0.094	0.094	0.000	0.000	0.000	0.000
37	A	209	ALA	0	0.011	0.021	31.604	0.006	0.006	0.000	0.000	0.000	0.000
38	A	210	LYS	1	0.804	0.887	24.497	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	211	VAL	0	0.059	0.018	26.070	0.017	0.017	0.000	0.000	0.000	0.000
40	A	212	ASN	0	-0.033	-0.025	21.319	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	213	GLU	-1	-0.811	-0.873	21.915	0.225	0.225	0.000	0.000	0.000	0.000
42	A	214	ARG	1	0.853	0.915	21.556	-0.168	-0.168	0.000	0.000	0.000	0.000
43	A	215	ILE	0	-0.007	-0.007	19.676	0.014	0.014	0.000	0.000	0.000	0.000
44	A	216	ASP	-1	-0.851	-0.927	17.666	0.323	0.323	0.000	0.000	0.000	0.000
45	A	217	GLU	-1	-0.879	-0.939	16.843	0.306	0.306	0.000	0.000	0.000	0.000
46	A	218	PHE	0	-0.023	-0.010	17.590	0.033	0.033	0.000	0.000	0.000	0.000
47	A	219	VAL	0	0.007	0.000	13.590	0.029	0.029	0.000	0.000	0.000	0.000
48	A	220	SER	0	-0.020	-0.008	12.972	0.114	0.114	0.000	0.000	0.000	0.000
49	A	221	LYS	1	0.830	0.899	12.876	-0.231	-0.231	0.000	0.000	0.000	0.000
50	A	222	ALA	0	0.008	0.000	14.304	0.007	0.007	0.000	0.000	0.000	0.000
51	A	223	PHE	0	-0.005	-0.008	5.595	0.071	0.071	0.000	0.000	0.000	0.000
52	A	224	PHE	0	-0.063	-0.025	9.485	0.132	0.132	0.000	0.000	0.000	0.000
53	A	225	ALA	0	-0.003	-0.007	11.312	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	226	ASP	-1	-0.816	-0.862	9.222	0.374	0.374	0.000	0.000	0.000	0.000
55	A	227	ILE	0	-0.030	-0.003	11.111	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	228	SER	0	-0.008	-0.024	13.214	0.002	0.002	0.000	0.000	0.000	0.000
57	A	229	VAL	0	0.069	0.010	14.434	0.014	0.014	0.000	0.000	0.000	0.000
58	A	230	SER	0	0.009	0.004	16.706	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	231	GLN	0	0.061	0.047	17.188	0.008	0.008	0.000	0.000	0.000	0.000
60	A	232	VAL	0	-0.004	0.007	16.922	0.009	0.009	0.000	0.000	0.000	0.000
61	A	233	LEU	0	-0.013	-0.004	19.856	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	234	GLU	-1	-0.942	-0.971	22.552	0.069	0.069	0.000	0.000	0.000	0.000
63	A	235	ILE	0	0.036	0.020	20.764	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	236	HIS	0	0.045	0.038	24.096	0.005	0.005	0.000	0.000	0.000	0.000
65	A	237	VAL	0	-0.003	-0.006	25.896	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	238	GLU	-1	-0.817	-0.892	26.442	0.090	0.090	0.000	0.000	0.000	0.000
67	A	239	LEU	0	-0.047	-0.026	27.043	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	240	MET	0	-0.045	0.004	29.402	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	241	ASP	-1	-0.835	-0.916	32.019	0.040	0.040	0.000	0.000	0.000	0.000
70	A	242	THR	0	-0.122	-0.077	32.505	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	243	PHE	0	0.019	-0.011	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	244	SER	0	0.042	0.026	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	245	LYS	1	0.915	0.962	35.350	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	246	GLN	0	-0.062	-0.028	35.698	0.001	0.001	0.000	0.000	0.000	0.000
75	A	247	LEU	0	-0.009	-0.007	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	248	LYS	1	0.867	0.939	41.523	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	249	LEU	0	-0.038	0.000	39.039	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	250	GLU	-1	-0.933	-0.973	42.914	0.021	0.021	0.000	0.000	0.000	0.000
79	A	251	GLY	0	0.097	0.082	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	252	ARG	1	0.783	0.845	43.242	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	253	SER	0	-0.029	-0.005	42.984	0.001	0.001	0.000	0.000	0.000	0.000
82	A	254	GLU	-1	-0.772	-0.903	38.277	0.033	0.033	0.000	0.000	0.000	0.000
83	A	255	ASP	-1	-0.856	-0.919	37.812	0.026	0.026	0.000	0.000	0.000	0.000
84	A	256	ILE	0	-0.048	-0.024	38.130	0.001	0.001	0.000	0.000	0.000	0.000
85	A	257	LEU	0	-0.019	-0.014	34.008	0.004	0.004	0.000	0.000	0.000	0.000
86	A	258	LEU	0	-0.052	-0.016	33.160	0.003	0.003	0.000	0.000	0.000	0.000
87	A	259	ASP	-1	-0.849	-0.929	32.356	0.046	0.046	0.000	0.000	0.000	0.000
88	A	260	TYR	0	-0.005	-0.005	29.511	0.002	0.002	0.000	0.000	0.000	0.000
89	A	261	ARG	1	0.909	0.949	27.907	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	262	LEU	0	0.001	0.002	26.588	0.001	0.001	0.000	0.000	0.000	0.000
91	A	263	THR	0	0.030	0.018	25.592	0.003	0.003	0.000	0.000	0.000	0.000
92	A	264	LEU	0	-0.004	0.006	22.100	0.013	0.013	0.000	0.000	0.000	0.000
93	A	265	ILE	0	-0.032	-0.022	21.800	0.007	0.007	0.000	0.000	0.000	0.000
94	A	266	ASP	-1	-0.817	-0.867	21.061	0.153	0.153	0.000	0.000	0.000	0.000
95	A	267	VAL	0	0.050	0.018	19.046	0.019	0.019	0.000	0.000	0.000	0.000
96	A	268	ILE	0	-0.026	-0.016	17.173	0.030	0.030	0.000	0.000	0.000	0.000
97	A	269	ALA	0	-0.015	0.000	16.232	0.005	0.005	0.000	0.000	0.000	0.000
98	A	270	HIS	0	-0.016	-0.021	16.002	0.010	0.010	0.000	0.000	0.000	0.000
99	A	271	LEU	0	0.001	0.008	12.059	0.058	0.058	0.000	0.000	0.000	0.000
100	A	272	CYS	0	-0.048	-0.034	11.785	0.034	0.034	0.000	0.000	0.000	0.000
101	A	273	GLU	-1	-0.773	-0.872	11.444	0.085	0.085	0.000	0.000	0.000	0.000
102	A	274	MET	0	-0.013	0.012	9.422	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	275	TYR	0	-0.015	-0.009	5.799	0.218	0.218	0.000	0.000	0.000	0.000
104	A	276	ARG	1	0.823	0.902	7.087	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	277	ARG	1	0.835	0.910	9.725	-0.330	-0.330	0.000	0.000	0.000	0.000
106	A	278	SER	0	-0.072	-0.025	4.192	0.983	1.147	0.000	-0.039	-0.125	0.000

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