FMO DATABASE

FMODB ID: N9V1Q

Calculation Name: 3HVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVZ

Chain ID: A

ChEMBL ID:

UniProt ID: A7VWX7

Base Structure: X-ray

Registration Date: 2023-06-21

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	64
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-344489.716474
FMO2-HF: Nuclear repulsion	320694.487183
FMO2-HF: Total energy	-23795.229291
FMO2-MP2: Total energy	-23865.940661

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:396:GLU)

Summations of interaction energy for fragment #1(A:396:GLU)

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.
-26.17	-22.373	0.635	-2.015	-2.416	0.003

Interaction energy analysis for fragmet #1(A:396:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.991

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	A	398	VAL	0	-0.075	-0.031	3.828	-3.608	-1.517	-0.029	-1.154	-0.907	0.001
4	A	399	PHE	0	0.006	-0.011	6.631	-0.948	-0.948	0.000	0.000	0.000	0.000
5	A	400	VAL	0	0.015	0.018	10.026	-1.487	-1.487	0.000	0.000	0.000	0.000
6	A	401	PHE	0	0.002	-0.001	12.938	0.078	0.078	0.000	0.000	0.000	0.000
7	A	402	THR	0	-0.020	0.018	16.554	-0.346	-0.346	0.000	0.000	0.000	0.000
8	A	403	PRO	0	0.040	-0.003	19.613	-0.216	-0.216	0.000	0.000	0.000	0.000
9	A	404	LYS	1	0.815	0.886	22.796	-12.900	-12.900	0.000	0.000	0.000	0.000
10	A	405	GLY	0	0.022	0.002	20.953	-0.370	-0.370	0.000	0.000	0.000	0.000
11	A	406	ASP	-1	-0.887	-0.916	19.686	13.920	13.920	0.000	0.000	0.000	0.000
12	A	407	VAL	0	0.013	-0.007	13.306	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	408	ILE	0	-0.023	-0.002	11.777	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	409	SER	0	-0.002	-0.007	8.459	-1.098	-1.098	0.000	0.000	0.000	0.000
15	A	410	LEU	0	-0.027	-0.006	8.006	-0.613	-0.613	0.000	0.000	0.000	0.000
16	A	411	PRO	0	0.080	0.054	4.014	1.575	1.733	0.000	-0.080	-0.078	0.000
17	A	412	ILE	0	-0.005	-0.013	2.666	-7.243	-5.826	0.665	-0.773	-1.309	0.002
18	A	413	GLY	0	-0.040	-0.026	4.648	0.285	0.416	-0.001	-0.008	-0.122	0.000
19	A	414	SER	0	-0.012	0.004	7.941	-2.226	-2.226	0.000	0.000	0.000	0.000
20	A	415	THR	0	-0.033	-0.029	10.026	-1.279	-1.279	0.000	0.000	0.000	0.000
21	A	416	VAL	0	0.021	-0.002	13.640	0.334	0.334	0.000	0.000	0.000	0.000
22	A	417	ILE	0	0.012	0.004	16.473	-0.462	-0.462	0.000	0.000	0.000	0.000
23	A	418	ASP	-1	-0.808	-0.902	12.111	21.109	21.109	0.000	0.000	0.000	0.000
24	A	419	PHE	0	0.014	0.003	14.222	0.077	0.077	0.000	0.000	0.000	0.000
25	A	420	ALA	0	-0.001	0.000	15.066	-0.451	-0.451	0.000	0.000	0.000	0.000
26	A	421	TYR	0	-0.048	-0.047	16.497	-0.515	-0.515	0.000	0.000	0.000	0.000
27	A	422	ALA	0	-0.022	0.014	13.532	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	423	ILE	0	-0.069	-0.004	15.419	-0.434	-0.434	0.000	0.000	0.000	0.000
29	A	424	HIS	0	0.054	0.007	18.589	-0.474	-0.474	0.000	0.000	0.000	0.000
30	A	425	SER	0	0.068	0.039	20.791	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	426	ALA	0	-0.082	-0.054	21.825	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	427	VAL	0	-0.004	-0.001	21.600	-0.531	-0.531	0.000	0.000	0.000	0.000
33	A	428	GLY	0	0.062	0.019	20.816	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	429	ASN	0	-0.019	-0.012	21.603	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	430	ARG	1	0.869	0.948	24.762	-10.999	-10.999	0.000	0.000	0.000	0.000
36	A	431	MET	0	0.036	0.042	20.072	-0.261	-0.261	0.000	0.000	0.000	0.000
37	A	432	ILE	0	-0.040	-0.020	24.968	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	433	GLY	0	0.005	-0.008	24.168	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	434	ALA	0	0.001	0.007	20.473	0.123	0.123	0.000	0.000	0.000	0.000
40	A	435	LYS	1	0.921	0.965	22.493	-10.555	-10.555	0.000	0.000	0.000	0.000
41	A	436	VAL	0	0.018	0.019	16.820	0.317	0.317	0.000	0.000	0.000	0.000
42	A	437	ASP	-1	-0.840	-0.925	18.280	13.748	13.748	0.000	0.000	0.000	0.000
43	A	438	GLY	0	-0.019	-0.009	21.135	-0.472	-0.472	0.000	0.000	0.000	0.000
44	A	439	ARG	1	0.897	0.959	18.499	-13.590	-13.590	0.000	0.000	0.000	0.000
45	A	440	ILE	0	-0.031	-0.011	22.677	0.449	0.449	0.000	0.000	0.000	0.000
46	A	441	VAL	0	-0.025	-0.002	18.934	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	442	PRO	0	0.003	-0.011	20.648	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	443	ILE	0	0.057	0.019	20.049	0.480	0.480	0.000	0.000	0.000	0.000
49	A	444	ASP	-1	-0.911	-0.949	17.318	14.897	14.897	0.000	0.000	0.000	0.000
50	A	445	TYR	0	-0.111	-0.072	15.239	0.475	0.475	0.000	0.000	0.000	0.000
51	A	446	LYS	1	0.920	0.954	10.556	-20.283	-20.283	0.000	0.000	0.000	0.000
52	A	447	VAL	0	-0.029	0.001	10.620	-0.586	-0.586	0.000	0.000	0.000	0.000
53	A	448	LYS	1	0.906	0.944	9.426	-17.062	-17.062	0.000	0.000	0.000	0.000
54	A	449	THR	0	0.035	0.004	7.345	-0.457	-0.457	0.000	0.000	0.000	0.000
55	A	450	GLY	0	-0.027	-0.003	10.062	-0.813	-0.813	0.000	0.000	0.000	0.000
56	A	451	GLU	-1	-0.754	-0.854	13.376	15.991	15.991	0.000	0.000	0.000	0.000
57	A	452	ILE	0	-0.010	0.007	15.416	0.506	0.506	0.000	0.000	0.000	0.000
58	A	453	ILE	0	-0.027	-0.018	15.520	-0.534	-0.534	0.000	0.000	0.000	0.000
59	A	454	ASP	-1	-0.921	-0.967	18.729	11.486	11.486	0.000	0.000	0.000	0.000
60	A	455	VAL	0	-0.009	-0.010	20.190	-0.157	-0.157	0.000	0.000	0.000	0.000
61	A	456	LEU	0	-0.007	0.000	23.061	-0.478	-0.478	0.000	0.000	0.000	0.000
62	A	457	THR	0	0.013	-0.007	26.053	0.194	0.194	0.000	0.000	0.000	0.000
63	A	458	THR	0	-0.026	-0.022	28.024	-0.387	-0.387	0.000	0.000	0.000	0.000
64	A	459	LYS	1	0.927	0.979	31.036	-8.894	-8.894	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:396:GLU)