FMO DATABASE

FMODB ID: 5JY5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-358308.317718
FMO2-HF: Nuclear repulsion	331742.920403
FMO2-HF: Total energy	-26565.397316
FMO2-MP2: Total energy	-26644.053049

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.
-10.259	-3.743	5.237	-3.536	-8.216	-0.022

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 : -0.002 / q_NPA : 0.006

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	0.934	0.924	2.560	-3.480	-0.919	0.925	-1.591	-1.894	-0.008
4	C	4	THR	0	-0.020	-0.017	5.129	0.527	0.695	-0.001	-0.004	-0.162	0.000
5	C	5	GLU	-1	-0.863	-0.942	2.308	-4.651	-2.063	2.230	-1.919	-2.899	-0.017
6	C	6	LEU	0	0.039	0.034	3.069	-1.166	0.604	2.024	-1.022	-2.771	0.002
7	C	7	ILE	0	-0.045	-0.029	4.019	-0.453	-1.269	0.051	1.048	-0.284	0.001
8	C	8	ASN	0	0.026	0.020	6.176	0.148	0.148	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.074	0.041	3.523	-0.321	-0.076	0.008	-0.048	-0.206	0.000
10	C	10	VAL	0	0.002	-0.001	5.627	-0.131	-0.131	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.044	-0.008	8.282	-0.133	-0.133	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.947	-0.970	8.620	-0.552	-0.552	0.000	0.000	0.000	0.000
13	C	13	THR	0	-0.043	-0.019	7.909	-0.032	-0.032	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.095	-0.076	10.463	0.000	0.000	0.000	0.000	0.000	0.000
15	C	15	GLY	0	0.032	0.035	13.049	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.043	-0.006	14.005	0.001	0.001	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.029	0.011	14.407	-0.018	-0.018	0.000	0.000	0.000	0.000
18	C	18	LYS	1	0.967	0.953	9.807	0.155	0.155	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.925	0.991	13.735	-0.020	-0.020	0.000	0.000	0.000	0.000
20	C	20	ASP	-1	-0.843	-0.937	16.263	0.099	0.099	0.000	0.000	0.000	0.000
21	C	21	ALA	0	0.030	0.026	11.177	0.031	0.031	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.054	-0.055	11.698	0.094	0.094	0.000	0.000	0.000	0.000
23	C	23	LYS	1	0.927	0.964	12.750	-0.071	-0.071	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.033	0.021	13.533	0.005	0.005	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.004	-0.002	8.201	0.056	0.056	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.824	-0.908	11.328	0.215	0.215	0.000	0.000	0.000	0.000
27	C	27	ALA	0	0.020	0.018	13.488	-0.017	-0.017	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.022	0.009	11.850	-0.032	-0.032	0.000	0.000	0.000	0.000
29	C	29	PHE	0	-0.029	-0.031	8.569	-0.018	-0.018	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.855	-0.913	13.917	0.140	0.140	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.051	-0.044	17.219	-0.036	-0.036	0.000	0.000	0.000	0.000
32	C	32	ILE	0	-0.038	-0.011	13.909	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.043	-0.025	16.577	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.905	-0.971	19.053	0.091	0.091	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.036	-0.013	21.336	-0.014	-0.014	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.018	-0.011	18.827	-0.014	-0.014	0.000	0.000	0.000	0.000
37	C	37	ARG	1	0.905	0.967	22.920	-0.096	-0.096	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.897	0.941	24.920	-0.106	-0.106	0.000	0.000	0.000	0.000
39	C	39	GLY	0	-0.025	0.001	26.413	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.883	-0.922	24.758	0.104	0.104	0.000	0.000	0.000	0.000
41	C	41	LYS	1	0.851	0.918	23.138	-0.085	-0.085	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.038	0.022	17.740	0.002	0.002	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.052	-0.035	19.612	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	LEU	0	0.031	0.029	14.367	0.000	0.000	0.000	0.000	0.000	0.000
45	C	45	ILE	0	0.039	0.008	17.602	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.014	0.010	16.729	0.011	0.011	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.026	0.002	9.641	-0.025	-0.025	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.053	0.012	14.564	-0.013	-0.013	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.021	-0.008	17.018	0.024	0.024	0.000	0.000	0.000	0.000
50	C	50	PHE	0	0.037	0.025	12.758	-0.008	-0.008	0.000	0.000	0.000	0.000
51	C	51	GLU	-1	-0.779	-0.896	18.946	0.081	0.081	0.000	0.000	0.000	0.000
52	C	52	VAL	0	0.049	0.022	21.530	0.003	0.003	0.000	0.000	0.000	0.000
53	C	53	ARG	1	0.843	0.916	21.682	-0.088	-0.088	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.856	-0.936	26.109	0.062	0.062	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.992	0.986	24.060	-0.058	-0.058	0.000	0.000	0.000	0.000
56	C	75	LYS	1	0.903	0.958	26.738	-0.066	-0.066	0.000	0.000	0.000	0.000
57	C	76	VAL	0	-0.028	-0.001	21.245	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	77	PRO	0	0.047	0.030	18.489	0.001	0.001	0.000	0.000	0.000	0.000
59	C	78	ALA	0	-0.037	-0.020	18.732	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	79	PHE	0	0.050	0.017	13.597	0.012	0.012	0.000	0.000	0.000	0.000
61	C	80	LYS	1	0.769	0.895	17.312	-0.108	-0.108	0.000	0.000	0.000	0.000
62	C	81	PRO	0	0.034	0.028	15.219	0.014	0.014	0.000	0.000	0.000	0.000
63	C	82	GLY	0	0.031	0.006	16.528	-0.026	-0.026	0.000	0.000	0.000	0.000
64	C	83	LYS	1	0.855	0.891	17.444	-0.027	-0.027	0.000	0.000	0.000	0.000
65	C	84	ALA	0	0.031	0.031	15.667	-0.014	-0.014	0.000	0.000	0.000	0.000
66	C	85	LEU	0	0.036	0.029	10.674	-0.024	-0.024	0.000	0.000	0.000	0.000
67	C	86	LYS	1	0.919	0.948	13.964	-0.093	-0.093	0.000	0.000	0.000	0.000
68	C	87	ASP	-1	-0.886	-0.948	16.672	-0.010	-0.010	0.000	0.000	0.000	0.000
69	C	88	ALA	0	0.006	-0.004	11.829	-0.020	-0.020	0.000	0.000	0.000	0.000
70	C	89	VAL	0	-0.019	0.007	11.214	-0.039	-0.039	0.000	0.000	0.000	0.000
71	C	90	LYS	1	0.889	0.985	13.732	-0.001	-0.001	0.000	0.000	0.000	0.000

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