FMO DATABASE

FMODB ID: 8981Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-409927.169433
FMO2-HF: Nuclear repulsion	374909.863898
FMO2-HF: Total energy	-35017.305535
FMO2-MP2: Total energy	-35121.199993

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.
-6.841	-45.173	18.241	36.409	-16.319	-0.094

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 : 0.107 / q_NPA : -0.058

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	-0.752	-1.036	1.948	-0.602	-37.133	6.304	41.723	-11.497	-0.055
4	B	255	ASH	0	-0.031	0.044	1.778	-8.385	-10.608	11.937	-5.173	-4.541	-0.039
5	B	256	LEU	0	0.021	0.014	4.280	1.548	1.970	0.000	-0.141	-0.281	0.000
6	B	257	ARG	1	0.976	0.977	6.180	0.186	0.186	0.000	0.000	0.000	0.000
7	B	258	GLN	0	0.004	0.008	6.158	0.248	0.248	0.000	0.000	0.000	0.000
8	B	259	GLN	0	-0.014	-0.003	6.896	0.259	0.259	0.000	0.000	0.000	0.000
9	B	260	LEU	0	-0.012	0.009	10.237	0.159	0.159	0.000	0.000	0.000	0.000
10	B	261	GLN	0	-0.042	-0.042	12.252	-0.062	-0.062	0.000	0.000	0.000	0.000
11	B	262	GLN	0	0.000	-0.010	12.119	0.112	0.112	0.000	0.000	0.000	0.000
12	B	263	ALA	0	-0.041	-0.018	14.387	0.058	0.058	0.000	0.000	0.000	0.000
13	B	264	GLU	-1	-0.921	-0.964	16.139	0.007	0.007	0.000	0.000	0.000	0.000
14	B	265	GLU	-1	-0.861	-0.922	16.793	-0.469	-0.469	0.000	0.000	0.000	0.000
15	B	266	ALA	0	-0.043	-0.014	18.977	0.013	0.013	0.000	0.000	0.000	0.000
16	B	267	LEU	0	-0.034	-0.024	19.857	0.028	0.028	0.000	0.000	0.000	0.000
17	B	268	VAL	0	0.027	0.018	22.415	0.020	0.020	0.000	0.000	0.000	0.000
18	B	269	ALA	0	0.056	0.033	23.681	0.013	0.013	0.000	0.000	0.000	0.000
19	B	270	LYS	1	0.892	0.948	23.300	0.133	0.133	0.000	0.000	0.000	0.000
20	B	271	GLN	0	-0.050	-0.035	26.345	0.019	0.019	0.000	0.000	0.000	0.000
21	B	272	GLU	-1	-0.895	-0.947	28.317	-0.133	-0.133	0.000	0.000	0.000	0.000
22	B	273	LEU	0	-0.069	-0.037	28.997	0.007	0.007	0.000	0.000	0.000	0.000
23	B	274	ILE	0	-0.029	-0.013	28.920	0.010	0.010	0.000	0.000	0.000	0.000
24	B	275	ASP	-1	-0.782	-0.893	32.433	-0.041	-0.041	0.000	0.000	0.000	0.000
25	B	276	LYS	1	0.825	0.912	34.228	0.086	0.086	0.000	0.000	0.000	0.000
26	B	277	LEU	0	0.000	-0.003	33.742	0.006	0.006	0.000	0.000	0.000	0.000
27	B	278	LYS	1	0.829	0.925	33.261	0.034	0.034	0.000	0.000	0.000	0.000
28	B	279	GLU	-1	-0.890	-0.944	38.076	-0.046	-0.046	0.000	0.000	0.000	0.000
29	B	280	GLU	-1	-0.780	-0.880	38.919	-0.068	-0.068	0.000	0.000	0.000	0.000
30	B	281	ALA	0	-0.038	-0.017	40.657	0.003	0.003	0.000	0.000	0.000	0.000
31	B	282	GLU	-1	-0.824	-0.911	42.404	-0.010	-0.010	0.000	0.000	0.000	0.000
32	B	283	GLN	0	-0.027	-0.003	44.440	0.005	0.005	0.000	0.000	0.000	0.000
33	B	284	HIS	0	0.001	-0.007	45.536	0.000	0.000	0.000	0.000	0.000	0.000
34	B	285	LYS	1	0.817	0.885	44.595	0.014	0.014	0.000	0.000	0.000	0.000
35	B	286	ILE	0	0.012	0.019	48.341	0.002	0.002	0.000	0.000	0.000	0.000
36	B	287	VAL	0	0.005	-0.002	50.319	0.001	0.001	0.000	0.000	0.000	0.000
37	B	288	MET	0	-0.030	-0.006	49.909	0.001	0.001	0.000	0.000	0.000	0.000
38	B	289	GLU	-1	-0.976	-0.963	52.620	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	290	THR	0	0.002	-0.018	54.369	0.001	0.001	0.000	0.000	0.000	0.000
40	B	291	VAL	0	-0.017	-0.019	55.323	0.001	0.001	0.000	0.000	0.000	0.000
41	B	292	PRO	0	-0.042	-0.019	56.977	0.000	0.000	0.000	0.000	0.000	0.000
42	B	293	VAL	0	0.059	0.023	60.220	0.001	0.001	0.000	0.000	0.000	0.000
43	B	294	LEU	0	0.006	0.007	59.171	0.000	0.000	0.000	0.000	0.000	0.000
44	B	295	LYS	1	0.903	0.955	59.230	0.013	0.013	0.000	0.000	0.000	0.000
45	B	296	ALA	0	0.046	0.018	63.653	0.000	0.000	0.000	0.000	0.000	0.000
46	B	297	GLN	0	0.008	0.021	65.058	0.000	0.000	0.000	0.000	0.000	0.000
47	B	298	ALA	0	-0.019	-0.010	65.904	0.000	0.000	0.000	0.000	0.000	0.000
48	B	299	ASP	-1	-0.983	-0.987	67.798	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	300	ILE	0	0.026	-0.003	69.501	0.000	0.000	0.000	0.000	0.000	0.000
50	B	301	TYR	0	-0.002	0.007	68.299	0.000	0.000	0.000	0.000	0.000	0.000
51	B	302	LYS	1	0.904	0.959	72.044	0.010	0.010	0.000	0.000	0.000	0.000
52	B	303	ALA	0	-0.004	-0.002	73.954	0.000	0.000	0.000	0.000	0.000	0.000
53	B	304	ASP	-1	-0.837	-0.929	75.256	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	305	PHE	0	-0.056	-0.035	76.636	0.000	0.000	0.000	0.000	0.000	0.000
55	B	306	GLN	0	-0.029	-0.017	76.705	0.000	0.000	0.000	0.000	0.000	0.000
56	B	307	ALA	0	0.037	0.030	80.049	0.000	0.000	0.000	0.000	0.000	0.000
57	B	308	GLU	-1	-0.893	-0.952	81.350	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	309	ARG	1	0.847	0.924	81.531	0.012	0.012	0.000	0.000	0.000	0.000
59	B	310	HIS	0	-0.034	-0.031	83.446	0.000	0.000	0.000	0.000	0.000	0.000
60	B	311	ALA	0	0.019	0.021	86.148	0.000	0.000	0.000	0.000	0.000	0.000
61	B	312	ARG	1	0.947	0.961	85.325	0.012	0.012	0.000	0.000	0.000	0.000
62	B	313	GLU	-1	-0.873	-0.930	86.362	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	314	LYS	1	0.811	0.884	89.915	0.006	0.006	0.000	0.000	0.000	0.000
64	B	315	LEU	0	0.014	0.011	90.891	0.000	0.000	0.000	0.000	0.000	0.000
65	B	316	VAL	0	-0.073	-0.029	91.104	0.000	0.000	0.000	0.000	0.000	0.000
66	B	317	GLU	-1	-0.761	-0.860	94.040	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	318	LYS	1	0.880	0.945	96.197	0.007	0.007	0.000	0.000	0.000	0.000
68	B	319	LYS	1	0.904	0.960	96.687	0.010	0.010	0.000	0.000	0.000	0.000
69	B	320	GLU	-1	-0.877	-0.956	97.648	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	321	TYR	0	0.017	0.020	100.036	0.000	0.000	0.000	0.000	0.000	0.000
71	B	322	LEU	0	0.007	-0.023	101.161	0.000	0.000	0.000	0.000	0.000	0.000
72	B	323	GLN	0	-0.088	-0.036	101.979	0.000	0.000	0.000	0.000	0.000	0.000
73	B	324	GLU	-1	-0.906	-0.959	103.910	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	325	GLN	0	-0.021	-0.020	106.287	0.000	0.000	0.000	0.000	0.000	0.000
75	B	326	LEU	0	-0.026	-0.003	107.287	0.000	0.000	0.000	0.000	0.000	0.000
76	B	327	GLU	-1	-0.877	-0.931	106.023	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	328	GLN	0	-0.064	-0.034	109.982	0.000	0.000	0.000	0.000	0.000	0.000
78	B	329	LEU	0	0.037	0.014	112.131	0.000	0.000	0.000	0.000	0.000	0.000
79	B	330	GLN	0	0.022	0.006	112.202	0.000	0.000	0.000	0.000	0.000	0.000
80	B	331	ARG	1	0.865	0.936	109.343	0.007	0.007	0.000	0.000	0.000	0.000
81	B	332	GLU	-1	-0.952	-0.979	116.128	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	333	PHE	0	-0.051	-0.015	117.263	0.000	0.000	0.000	0.000	0.000	0.000
83	B	334	ASN	0	-0.016	-0.010	116.019	0.000	0.000	0.000	0.000	0.000	0.000
84	B	335	LYS	1	0.876	0.958	119.952	0.006	0.006	0.000	0.000	0.000	0.000
85	B	336	LEU	0	0.031	0.024	122.955	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)