FMO DATABASE

FMODB ID: VQNN1

Calculation Name: 1HUU-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HUU

Chain ID: C

ChEMBL ID:

UniProt ID: P0A3H0

Base Structure: X-ray

Registration Date: 2023-09-23

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-359127.978695
FMO2-HF: Nuclear repulsion	332561.879968
FMO2-HF: Total energy	-26566.098727
FMO2-MP2: Total energy	-26644.753173

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-15.187	-6.666	7.932	-5.96	-10.489	-0.043

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.029

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	C	3	LYS	1	0.868	0.896	2.744	-2.356	1.056	0.467	-1.972	-1.907	-0.003
4	C	4	THR	0	-0.022	-0.025	5.278	0.940	1.107	-0.001	-0.005	-0.160	0.000
5	C	5	GLU	-1	-0.807	-0.884	2.276	-11.197	-7.535	5.625	-4.068	-5.218	-0.041
6	C	6	LEU	0	0.043	0.024	2.929	0.075	2.208	1.786	-1.213	-2.705	0.001
7	C	7	ILE	0	-0.029	-0.020	3.903	-0.287	-1.355	0.049	1.343	-0.324	0.000
8	C	8	ASN	0	-0.005	0.010	6.314	-0.207	-0.207	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.102	0.058	4.061	-0.484	-0.269	0.006	-0.045	-0.175	0.000
10	C	10	VAL	0	-0.014	0.003	6.093	-0.437	-0.437	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.025	0.001	8.705	-0.251	-0.251	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.961	-0.975	8.132	0.077	0.077	0.000	0.000	0.000	0.000
13	C	13	THR	0	-0.057	-0.042	7.982	-0.110	-0.110	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.072	-0.063	10.639	-0.082	-0.082	0.000	0.000	0.000	0.000
15	C	15	GLY	0	0.024	0.026	13.720	-0.055	-0.055	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.047	-0.009	14.212	-0.055	-0.055	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.003	-0.034	14.881	0.000	0.000	0.000	0.000	0.000	0.000
18	C	18	LYS	1	0.968	0.957	9.347	-0.068	-0.068	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.861	0.936	13.508	-0.097	-0.097	0.000	0.000	0.000	0.000
20	C	20	ASP	-1	-0.798	-0.855	15.971	0.156	0.156	0.000	0.000	0.000	0.000
21	C	21	ALA	0	0.070	0.037	10.828	0.017	0.017	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.040	-0.041	11.454	0.079	0.079	0.000	0.000	0.000	0.000
23	C	23	LYS	1	0.925	0.961	12.485	-0.057	-0.057	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.022	0.018	13.285	-0.020	-0.020	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.011	-0.001	8.151	0.030	0.030	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.794	-0.877	11.384	-0.075	-0.075	0.000	0.000	0.000	0.000
27	C	27	ALA	0	0.041	0.027	13.430	-0.026	-0.026	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.006	0.017	12.751	-0.031	-0.031	0.000	0.000	0.000	0.000
29	C	29	PHE	0	0.003	-0.009	8.631	-0.049	-0.049	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.886	-0.927	14.215	-0.038	-0.038	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.044	-0.042	17.499	-0.026	-0.026	0.000	0.000	0.000	0.000
32	C	32	ILE	0	-0.038	-0.018	14.446	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.032	-0.027	16.811	-0.035	-0.035	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.790	-0.874	19.291	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	35	ALA	0	0.009	0.015	21.792	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.027	-0.011	18.524	-0.012	-0.012	0.000	0.000	0.000	0.000
37	C	37	ARG	1	0.834	0.906	22.880	0.015	0.015	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.794	0.875	25.233	-0.049	-0.049	0.000	0.000	0.000	0.000
39	C	39	GLY	0	-0.021	-0.001	26.684	0.001	0.001	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.874	-0.911	25.140	0.102	0.102	0.000	0.000	0.000	0.000
41	C	41	LYS	1	0.800	0.867	22.958	-0.084	-0.084	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.026	0.022	18.341	0.008	0.008	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.045	-0.032	19.658	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	LEU	0	0.027	0.023	14.825	0.006	0.006	0.000	0.000	0.000	0.000
45	C	45	ILE	0	0.068	0.018	18.199	0.017	0.017	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.001	0.009	17.964	0.032	0.032	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.033	0.010	10.489	-0.010	-0.010	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.024	-0.006	15.609	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.042	-0.011	17.493	0.006	0.006	0.000	0.000	0.000	0.000
50	C	50	PHE	0	0.048	0.024	12.712	-0.020	-0.020	0.000	0.000	0.000	0.000
51	C	51	GLU	-1	-0.747	-0.845	18.774	0.084	0.084	0.000	0.000	0.000	0.000
52	C	52	VAL	0	0.054	0.033	21.352	-0.014	-0.014	0.000	0.000	0.000	0.000
53	C	53	ARG	1	0.794	0.892	21.049	-0.046	-0.046	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.748	-0.881	26.025	-0.007	-0.007	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.951	0.986	23.674	0.053	0.053	0.000	0.000	0.000	0.000
56	C	75	LYS	1	0.827	0.899	26.744	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	76	VAL	0	-0.002	0.008	21.245	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	77	PRO	0	0.042	0.016	18.539	0.020	0.020	0.000	0.000	0.000	0.000
59	C	78	ALA	0	-0.029	-0.014	18.442	-0.016	-0.016	0.000	0.000	0.000	0.000
60	C	79	PHE	0	0.055	0.020	13.805	0.013	0.013	0.000	0.000	0.000	0.000
61	C	80	LYS	1	0.848	0.907	17.721	-0.122	-0.122	0.000	0.000	0.000	0.000
62	C	81	PRO	0	0.021	0.030	15.240	0.020	0.020	0.000	0.000	0.000	0.000
63	C	82	GLY	0	0.014	-0.008	16.908	-0.039	-0.039	0.000	0.000	0.000	0.000
64	C	83	LYS	1	0.843	0.898	18.028	-0.197	-0.197	0.000	0.000	0.000	0.000
65	C	84	ALA	0	0.056	0.027	16.456	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	85	LEU	0	0.026	0.025	11.184	0.016	0.016	0.000	0.000	0.000	0.000
67	C	86	LYS	1	0.951	0.964	14.502	-0.205	-0.205	0.000	0.000	0.000	0.000
68	C	87	ASP	-1	-0.836	-0.876	17.184	0.218	0.218	0.000	0.000	0.000	0.000
69	C	88	ALA	0	-0.009	0.003	12.152	-0.017	-0.017	0.000	0.000	0.000	0.000
70	C	89	VAL	0	-0.016	0.002	11.348	0.033	0.033	0.000	0.000	0.000	0.000
71	C	90	LYS	1	0.816	0.901	13.967	-0.274	-0.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)