FMO DATABASE

FMODB ID: YV112

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

Total energy (hartree)

FMO2-HF: Electronic energy	-358561.276696
FMO2-HF: Nuclear repulsion	331995.429382
FMO2-HF: Total energy	-26565.847314
FMO2-MP2: Total energy	-26644.517608

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.
-13.967	-5.905	7.113	-5.348	-9.829	-0.024

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 : 0.028 / q_NPA : 0.030

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	0.884	0.901	2.568	-3.200	0.536	0.933	-2.327	-2.342	-0.001
4	C	4	THR	0	-0.021	-0.021	5.129	1.023	1.194	-0.001	-0.005	-0.165	0.000
5	C	5	GLU	-1	-0.814	-0.895	2.254	-9.089	-6.252	4.141	-2.965	-4.013	-0.027
6	C	6	LEU	0	0.045	0.035	2.998	-0.429	1.469	1.987	-1.065	-2.821	0.003
7	C	7	ILE	0	-0.044	-0.027	4.003	-0.413	-1.239	0.046	1.065	-0.285	0.001
8	C	8	ASN	0	0.000	0.005	6.200	-0.002	-0.002	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.096	0.054	3.727	-0.415	-0.169	0.007	-0.051	-0.203	0.000
10	C	10	VAL	0	0.009	0.013	5.873	-0.313	-0.313	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.051	-0.002	8.489	-0.219	-0.219	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.947	-0.971	8.229	-0.077	-0.077	0.000	0.000	0.000	0.000
13	C	13	THR	0	-0.044	-0.030	7.825	-0.071	-0.071	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.096	-0.085	10.487	-0.066	-0.066	0.000	0.000	0.000	0.000
15	C	15	GLY	0	0.028	0.032	13.201	-0.043	-0.043	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.048	-0.008	14.303	-0.046	-0.046	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.001	-0.025	14.653	-0.015	-0.015	0.000	0.000	0.000	0.000
18	C	18	LYS	1	0.995	0.963	9.674	0.149	0.149	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.854	0.932	13.746	-0.051	-0.051	0.000	0.000	0.000	0.000
20	C	20	ASP	-1	-0.782	-0.865	16.268	0.117	0.117	0.000	0.000	0.000	0.000
21	C	21	ALA	0	0.054	0.042	11.176	0.027	0.027	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.042	-0.049	11.699	0.078	0.078	0.000	0.000	0.000	0.000
23	C	23	LYS	1	0.917	0.961	12.753	-0.031	-0.031	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.033	0.021	13.604	-0.010	-0.010	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.011	0.001	8.208	0.048	0.048	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.786	-0.881	11.436	-0.060	-0.060	0.000	0.000	0.000	0.000
27	C	27	ALA	0	0.021	0.020	13.477	-0.026	-0.026	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.009	0.014	12.109	-0.031	-0.031	0.000	0.000	0.000	0.000
29	C	29	PHE	0	-0.015	-0.019	8.515	-0.034	-0.034	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.865	-0.915	13.896	-0.032	-0.032	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.065	-0.055	17.200	-0.029	-0.029	0.000	0.000	0.000	0.000
32	C	32	ILE	0	-0.030	-0.010	14.181	-0.016	-0.016	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.043	-0.031	16.552	-0.037	-0.037	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.837	-0.925	19.029	0.014	0.014	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.002	0.001	21.595	-0.009	-0.009	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.019	-0.012	18.651	-0.012	-0.012	0.000	0.000	0.000	0.000
37	C	37	ARG	1	0.892	0.963	22.983	0.004	0.004	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.814	0.895	24.894	-0.066	-0.066	0.000	0.000	0.000	0.000
39	C	39	GLY	0	-0.030	0.000	26.453	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.873	-0.913	25.125	0.127	0.127	0.000	0.000	0.000	0.000
41	C	41	LYS	1	0.809	0.880	23.412	-0.111	-0.111	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.035	0.019	18.173	0.008	0.008	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.050	-0.033	19.907	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	LEU	0	0.029	0.027	14.710	0.005	0.005	0.000	0.000	0.000	0.000
45	C	45	ILE	0	0.036	0.002	18.084	0.017	0.017	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.019	0.015	17.239	0.033	0.033	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.025	0.000	10.027	-0.014	-0.014	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.060	0.016	15.127	0.000	0.000	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.054	-0.026	17.295	0.016	0.016	0.000	0.000	0.000	0.000
50	C	50	PHE	0	0.052	0.037	12.930	-0.012	-0.012	0.000	0.000	0.000	0.000
51	C	51	GLU	-1	-0.755	-0.847	18.983	0.111	0.111	0.000	0.000	0.000	0.000
52	C	52	VAL	0	0.061	0.028	21.575	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	53	ARG	1	0.812	0.902	21.599	-0.084	-0.084	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.802	-0.919	26.157	0.008	0.008	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.996	0.994	24.119	0.036	0.036	0.000	0.000	0.000	0.000
56	C	75	LYS	1	0.851	0.938	26.759	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	76	VAL	0	-0.024	-0.004	21.285	-0.016	-0.016	0.000	0.000	0.000	0.000
58	C	77	PRO	0	0.049	0.031	18.514	0.021	0.021	0.000	0.000	0.000	0.000
59	C	78	ALA	0	-0.039	-0.022	18.784	-0.016	-0.016	0.000	0.000	0.000	0.000
60	C	79	PHE	0	0.048	0.015	13.633	0.019	0.019	0.000	0.000	0.000	0.000
61	C	80	LYS	1	0.797	0.891	17.350	-0.158	-0.158	0.000	0.000	0.000	0.000
62	C	81	PRO	0	0.040	0.028	15.212	0.022	0.022	0.000	0.000	0.000	0.000
63	C	82	GLY	0	0.018	0.002	16.834	-0.052	-0.052	0.000	0.000	0.000	0.000
64	C	83	LYS	1	0.858	0.894	17.910	-0.233	-0.233	0.000	0.000	0.000	0.000
65	C	84	ALA	0	0.036	0.028	16.095	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	85	LEU	0	0.038	0.030	11.068	0.010	0.010	0.000	0.000	0.000	0.000
67	C	86	LYS	1	0.938	0.957	14.370	-0.250	-0.250	0.000	0.000	0.000	0.000
68	C	87	ASP	-1	-0.843	-0.902	17.034	0.274	0.274	0.000	0.000	0.000	0.000
69	C	88	ALA	0	-0.009	0.003	12.087	-0.020	-0.020	0.000	0.000	0.000	0.000
70	C	89	VAL	0	-0.021	0.002	11.237	0.023	0.023	0.000	0.000	0.000	0.000
71	C	90	LYS	1	0.838	0.928	13.833	-0.320	-0.320	0.000	0.000	0.000	0.000

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