FMO DATABASE

FMODB ID: NNVRQ

Calculation Name: 2ZVN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZVN

Chain ID: B

ChEMBL ID:

UniProt ID: O88522

Base Structure: X-ray

Registration Date: 2023-09-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-409709.133889
FMO2-HF: Nuclear repulsion	374690.244199
FMO2-HF: Total energy	-35018.88969
FMO2-MP2: Total energy	-35122.565916

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(B:252:SER)

Summations of interaction energy for fragment #1(B:252: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.
-26.747	-31.035	25.372	-11.09	-9.992	-0.102

Interaction energy analysis for fragmet #1(B:252:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.026

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

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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	B	254	GLU	-1	-0.788	-0.871	1.845	-22.443	-24.568	14.313	-6.285	-5.902	-0.067
4	B	255	ASH	0	-0.022	-0.033	1.824	-7.061	-9.426	11.060	-4.771	-3.924	-0.035
5	B	256	LEU	0	0.025	0.026	4.752	1.526	1.728	-0.001	-0.034	-0.166	0.000
6	B	257	ARG	1	0.941	0.964	6.563	0.955	0.955	0.000	0.000	0.000	0.000
7	B	258	GLN	0	0.047	0.025	6.540	0.108	0.108	0.000	0.000	0.000	0.000
8	B	259	GLN	0	-0.018	-0.005	6.716	0.396	0.396	0.000	0.000	0.000	0.000
9	B	260	LEU	0	-0.025	-0.005	10.021	0.173	0.173	0.000	0.000	0.000	0.000
10	B	261	GLN	0	-0.077	-0.057	12.421	-0.061	-0.061	0.000	0.000	0.000	0.000
11	B	262	GLN	0	0.023	-0.002	12.512	0.124	0.124	0.000	0.000	0.000	0.000
12	B	263	ALA	0	-0.048	-0.014	14.330	0.084	0.084	0.000	0.000	0.000	0.000
13	B	264	GLU	-1	-0.900	-0.957	16.117	-0.112	-0.112	0.000	0.000	0.000	0.000
14	B	265	GLU	-1	-0.863	-0.918	16.913	-0.559	-0.559	0.000	0.000	0.000	0.000
15	B	266	ALA	0	-0.037	-0.018	18.642	0.037	0.037	0.000	0.000	0.000	0.000
16	B	267	LEU	0	-0.059	-0.027	19.819	0.043	0.043	0.000	0.000	0.000	0.000
17	B	268	VAL	0	0.019	0.010	22.250	0.024	0.024	0.000	0.000	0.000	0.000
18	B	269	ALA	0	0.053	0.028	23.583	0.019	0.019	0.000	0.000	0.000	0.000
19	B	270	LYS	1	0.863	0.939	22.832	0.145	0.145	0.000	0.000	0.000	0.000
20	B	271	GLN	0	-0.044	-0.036	26.286	0.022	0.022	0.000	0.000	0.000	0.000
21	B	272	GLU	-1	-0.886	-0.946	28.099	-0.166	-0.166	0.000	0.000	0.000	0.000
22	B	273	LEU	0	-0.035	-0.015	28.814	0.010	0.010	0.000	0.000	0.000	0.000
23	B	274	ILE	0	-0.019	-0.017	28.621	0.012	0.012	0.000	0.000	0.000	0.000
24	B	275	ASP	-1	-0.777	-0.877	32.170	-0.064	-0.064	0.000	0.000	0.000	0.000
25	B	276	LYS	1	0.804	0.888	34.107	0.093	0.093	0.000	0.000	0.000	0.000
26	B	277	LEU	0	-0.015	-0.007	33.443	0.006	0.006	0.000	0.000	0.000	0.000
27	B	278	LYS	1	0.817	0.905	33.157	0.058	0.058	0.000	0.000	0.000	0.000
28	B	279	GLU	-1	-0.888	-0.925	38.336	-0.058	-0.058	0.000	0.000	0.000	0.000
29	B	280	GLU	-1	-0.745	-0.857	38.595	-0.072	-0.072	0.000	0.000	0.000	0.000
30	B	281	ALA	0	-0.032	-0.013	40.558	0.004	0.004	0.000	0.000	0.000	0.000
31	B	282	GLU	-1	-0.810	-0.893	42.339	-0.023	-0.023	0.000	0.000	0.000	0.000
32	B	283	GLN	0	-0.046	-0.027	44.297	0.006	0.006	0.000	0.000	0.000	0.000
33	B	284	HIS	0	-0.005	-0.008	45.338	0.001	0.001	0.000	0.000	0.000	0.000
34	B	285	LYS	1	0.773	0.860	44.965	0.026	0.026	0.000	0.000	0.000	0.000
35	B	286	ILE	0	0.027	0.025	48.287	0.002	0.002	0.000	0.000	0.000	0.000
36	B	287	VAL	0	0.001	0.008	50.142	0.001	0.001	0.000	0.000	0.000	0.000
37	B	288	MET	0	-0.051	-0.021	49.637	0.002	0.002	0.000	0.000	0.000	0.000
38	B	289	GLU	-1	-0.935	-0.969	52.330	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	290	THR	0	-0.019	-0.018	54.355	0.002	0.002	0.000	0.000	0.000	0.000
40	B	291	VAL	0	-0.012	-0.010	55.134	0.001	0.001	0.000	0.000	0.000	0.000
41	B	292	PRO	0	-0.039	-0.031	57.028	0.001	0.001	0.000	0.000	0.000	0.000
42	B	293	VAL	0	0.045	0.026	60.147	0.001	0.001	0.000	0.000	0.000	0.000
43	B	294	LEU	0	0.014	0.009	59.512	0.000	0.000	0.000	0.000	0.000	0.000
44	B	295	LYS	1	0.906	0.958	59.242	0.015	0.015	0.000	0.000	0.000	0.000
45	B	296	ALA	0	0.022	0.014	63.789	0.000	0.000	0.000	0.000	0.000	0.000
46	B	297	GLN	0	0.015	0.016	64.607	0.000	0.000	0.000	0.000	0.000	0.000
47	B	298	ALA	0	0.005	0.004	66.016	0.000	0.000	0.000	0.000	0.000	0.000
48	B	299	ASP	-1	-0.884	-0.937	67.894	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	300	ILE	0	0.003	0.006	69.423	0.001	0.001	0.000	0.000	0.000	0.000
50	B	301	TYR	0	0.013	0.001	68.281	0.000	0.000	0.000	0.000	0.000	0.000
51	B	302	LYS	1	0.820	0.917	71.701	0.011	0.011	0.000	0.000	0.000	0.000
52	B	303	ALA	0	-0.013	-0.009	73.871	0.001	0.001	0.000	0.000	0.000	0.000
53	B	304	ASP	-1	-0.851	-0.933	75.031	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	305	PHE	0	-0.036	-0.025	76.495	0.000	0.000	0.000	0.000	0.000	0.000
55	B	306	GLN	0	-0.029	-0.029	76.333	0.000	0.000	0.000	0.000	0.000	0.000
56	B	307	ALA	0	0.015	0.018	79.951	0.000	0.000	0.000	0.000	0.000	0.000
57	B	308	GLU	-1	-0.897	-0.952	81.278	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	309	ARG	1	0.818	0.916	81.355	0.011	0.011	0.000	0.000	0.000	0.000
59	B	310	HIS	0	-0.036	-0.037	83.142	0.000	0.000	0.000	0.000	0.000	0.000
60	B	311	ALA	0	0.018	0.019	85.974	0.000	0.000	0.000	0.000	0.000	0.000
61	B	312	ARG	1	0.969	0.975	85.231	0.013	0.013	0.000	0.000	0.000	0.000
62	B	313	GLU	-1	-0.848	-0.916	85.822	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	314	LYS	1	0.820	0.888	89.762	0.007	0.007	0.000	0.000	0.000	0.000
64	B	315	LEU	0	0.000	0.003	90.353	0.000	0.000	0.000	0.000	0.000	0.000
65	B	316	VAL	0	-0.036	-0.017	91.116	0.000	0.000	0.000	0.000	0.000	0.000
66	B	317	GLU	-1	-0.805	-0.876	93.926	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	318	LYS	1	0.891	0.941	96.071	0.008	0.008	0.000	0.000	0.000	0.000
68	B	319	LYS	1	0.866	0.931	96.163	0.010	0.010	0.000	0.000	0.000	0.000
69	B	320	GLU	-1	-0.866	-0.922	97.439	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	321	TYR	0	0.038	0.017	99.954	0.000	0.000	0.000	0.000	0.000	0.000
71	B	322	LEU	0	-0.007	-0.019	100.612	0.000	0.000	0.000	0.000	0.000	0.000
72	B	323	GLN	0	-0.069	-0.030	102.019	0.000	0.000	0.000	0.000	0.000	0.000
73	B	324	GLU	-1	-0.894	-0.953	103.910	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	325	GLN	0	-0.012	-0.009	106.164	0.000	0.000	0.000	0.000	0.000	0.000
75	B	326	LEU	0	-0.027	-0.001	106.822	0.000	0.000	0.000	0.000	0.000	0.000
76	B	327	GLU	-1	-0.832	-0.899	106.128	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	328	GLN	0	-0.038	-0.020	109.796	0.000	0.000	0.000	0.000	0.000	0.000
78	B	329	LEU	0	0.018	0.006	111.873	0.000	0.000	0.000	0.000	0.000	0.000
79	B	330	GLN	0	0.024	0.007	111.904	0.000	0.000	0.000	0.000	0.000	0.000
80	B	331	ARG	1	0.844	0.903	108.744	0.007	0.007	0.000	0.000	0.000	0.000
81	B	332	GLU	-1	-0.871	-0.917	115.597	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	333	PHE	0	-0.032	-0.010	116.787	0.000	0.000	0.000	0.000	0.000	0.000
83	B	334	ASN	0	-0.067	-0.036	116.170	0.000	0.000	0.000	0.000	0.000	0.000
84	B	335	LYS	1	0.808	0.908	119.743	0.006	0.006	0.000	0.000	0.000	0.000
85	B	336	LEU	0	0.007	0.009	122.772	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:252:SER)