FMO DATABASE

FMODB ID: LZMY9

Calculation Name: 4HPL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HPL

Chain ID: B

ChEMBL ID:

UniProt ID: Q6W2J9

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-623225.565991
FMO2-HF: Nuclear repulsion	587564.625809
FMO2-HF: Total energy	-35660.940182
FMO2-MP2: Total energy	-35762.420199

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:165:THR)

Summations of interaction energy for fragment #1(B:165:THR)

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.
-4.518	0.026	0.165	-2.359	-2.349	0.006

Interaction energy analysis for fragmet #1(B:165:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.024

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	167	GLU	-1	-0.851	-0.928	3.013	-2.895	1.401	0.166	-2.346	-2.116	0.006
4	B	168	GLN	0	-0.042	-0.027	4.156	-0.266	-0.018	-0.001	-0.013	-0.233	0.000
5	B	169	LEU	0	-0.001	0.011	6.826	-0.189	-0.189	0.000	0.000	0.000	0.000
6	B	170	ASN	0	0.000	-0.015	10.611	0.188	0.188	0.000	0.000	0.000	0.000
7	B	171	LEU	0	0.054	0.017	13.540	-0.071	-0.071	0.000	0.000	0.000	0.000
8	B	172	CYS	0	-0.047	-0.023	16.443	0.035	0.035	0.000	0.000	0.000	0.000
9	B	173	LEU	0	-0.016	-0.003	18.737	-0.021	-0.021	0.000	0.000	0.000	0.000
10	B	174	GLU	-1	-0.949	-0.974	21.994	0.110	0.110	0.000	0.000	0.000	0.000
11	B	175	ARG	1	0.935	0.976	25.789	-0.106	-0.106	0.000	0.000	0.000	0.000
12	B	176	LEU	0	0.053	0.020	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	177	SER	0	-0.013	-0.001	31.263	0.002	0.002	0.000	0.000	0.000	0.000
14	B	185	SER	0	-0.002	-0.009	31.324	0.001	0.001	0.000	0.000	0.000	0.000
15	B	186	VAL	0	-0.022	-0.012	28.544	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	187	LEU	0	-0.010	-0.009	21.964	0.007	0.007	0.000	0.000	0.000	0.000
17	B	188	GLN	0	0.103	0.084	21.279	0.013	0.013	0.000	0.000	0.000	0.000
18	B	189	ASN	0	0.005	0.005	19.306	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	190	LYS	1	0.959	0.989	20.297	-0.157	-0.157	0.000	0.000	0.000	0.000
20	B	191	TYR	0	0.008	0.006	17.449	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	192	VAL	0	0.013	0.011	13.859	0.036	0.036	0.000	0.000	0.000	0.000
22	B	193	ARG	1	0.956	0.992	8.710	-0.999	-0.999	0.000	0.000	0.000	0.000
23	B	194	CYS	0	-0.009	0.001	9.252	0.023	0.023	0.000	0.000	0.000	0.000
24	B	195	SER	0	-0.003	0.005	6.270	0.000	0.000	0.000	0.000	0.000	0.000
25	B	196	VAL	0	0.030	0.004	7.361	-0.073	-0.073	0.000	0.000	0.000	0.000
26	B	197	ARG	1	0.959	0.970	7.708	-0.209	-0.209	0.000	0.000	0.000	0.000
27	B	198	ALA	0	-0.050	-0.004	10.476	0.014	0.014	0.000	0.000	0.000	0.000
28	B	199	GLU	-1	-0.785	-0.902	12.069	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	200	VAL	0	0.018	0.014	15.813	0.042	0.042	0.000	0.000	0.000	0.000
30	B	201	ARG	1	0.910	0.930	17.645	-0.031	-0.031	0.000	0.000	0.000	0.000
31	B	202	HIS	0	-0.068	-0.034	15.215	0.019	0.019	0.000	0.000	0.000	0.000
32	B	203	LEU	0	0.009	0.011	15.769	0.029	0.029	0.000	0.000	0.000	0.000
33	B	204	ARG	1	0.915	0.933	17.492	-0.079	-0.079	0.000	0.000	0.000	0.000
34	B	205	ARG	1	0.955	0.977	18.948	-0.166	-0.166	0.000	0.000	0.000	0.000
35	B	206	VAL	0	0.000	0.010	15.366	0.005	0.005	0.000	0.000	0.000	0.000
36	B	207	LEU	0	0.011	-0.009	18.713	0.009	0.009	0.000	0.000	0.000	0.000
37	B	208	CYS	0	-0.048	-0.007	21.274	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	209	HIS	0	0.003	0.003	19.725	0.012	0.012	0.000	0.000	0.000	0.000
39	B	210	ARG	1	0.809	0.881	18.305	-0.323	-0.323	0.000	0.000	0.000	0.000
40	B	211	LEU	0	-0.014	-0.008	22.404	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	212	MET	0	-0.034	0.008	25.202	-0.015	-0.015	0.000	0.000	0.000	0.000
42	B	213	LEU	0	-0.015	0.000	26.617	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	214	ASN	0	0.044	0.024	27.306	0.013	0.013	0.000	0.000	0.000	0.000
44	B	215	PRO	0	-0.009	-0.029	26.015	0.005	0.005	0.000	0.000	0.000	0.000
45	B	216	GLN	0	-0.025	-0.012	25.637	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	217	HIS	0	0.018	0.010	27.775	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	218	VAL	0	0.023	0.015	24.237	0.001	0.001	0.000	0.000	0.000	0.000
48	B	219	GLN	0	-0.025	0.009	25.545	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	220	LEU	0	0.010	-0.016	19.734	0.011	0.011	0.000	0.000	0.000	0.000
50	B	221	LEU	0	-0.011	-0.010	24.096	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	222	PHE	0	-0.018	-0.020	22.917	0.011	0.011	0.000	0.000	0.000	0.000
52	B	223	ASP	-1	-0.936	-0.969	25.544	0.022	0.022	0.000	0.000	0.000	0.000
53	B	224	ASN	0	0.001	-0.015	28.851	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	225	GLU	-1	-0.901	-0.923	29.042	0.012	0.012	0.000	0.000	0.000	0.000
55	B	226	VAL	0	-0.022	-0.026	27.156	0.007	0.007	0.000	0.000	0.000	0.000
56	B	227	LEU	0	-0.059	-0.021	21.655	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	228	PRO	0	0.032	0.008	23.177	0.007	0.007	0.000	0.000	0.000	0.000
58	B	229	ASP	-1	-0.813	-0.926	22.166	0.069	0.069	0.000	0.000	0.000	0.000
59	B	230	HIS	0	0.010	-0.006	20.056	0.018	0.018	0.000	0.000	0.000	0.000
60	B	231	MET	0	-0.010	0.026	19.094	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	232	THR	0	0.000	0.003	13.885	0.021	0.021	0.000	0.000	0.000	0.000
62	B	233	MET	0	0.032	0.001	12.783	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	234	LYS	1	0.969	0.987	11.221	0.478	0.478	0.000	0.000	0.000	0.000
64	B	235	GLN	0	0.060	0.034	14.221	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	236	ILE	0	0.055	0.084	17.768	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	237	TRP	0	-0.006	-0.005	15.031	0.016	0.016	0.000	0.000	0.000	0.000
67	B	238	LEU	0	-0.025	-0.027	16.227	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	239	SER	0	-0.043	-0.068	19.320	0.003	0.003	0.000	0.000	0.000	0.000
69	B	240	ARG	1	0.949	0.981	21.684	0.002	0.002	0.000	0.000	0.000	0.000
70	B	241	TRP	0	-0.005	-0.032	19.238	0.005	0.005	0.000	0.000	0.000	0.000
71	B	242	PHE	0	0.020	0.020	19.789	0.005	0.005	0.000	0.000	0.000	0.000
72	B	243	GLY	0	-0.003	0.000	20.999	0.003	0.003	0.000	0.000	0.000	0.000
73	B	244	LYS	1	0.881	0.964	21.889	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	245	PRO	0	0.006	0.014	20.656	0.002	0.002	0.000	0.000	0.000	0.000
75	B	246	SER	0	-0.002	0.012	15.334	0.015	0.015	0.000	0.000	0.000	0.000
76	B	247	PRO	0	-0.034	-0.018	17.063	0.006	0.006	0.000	0.000	0.000	0.000
77	B	248	LEU	0	0.033	0.008	16.818	-0.024	-0.024	0.000	0.000	0.000	0.000
78	B	249	LEU	0	-0.008	-0.006	18.836	0.030	0.030	0.000	0.000	0.000	0.000
79	B	250	LEU	0	-0.001	0.000	18.246	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	251	GLN	0	0.057	0.039	22.395	0.003	0.003	0.000	0.000	0.000	0.000
81	B	252	TYR	0	0.030	0.004	23.975	0.000	0.000	0.000	0.000	0.000	0.000
82	B	253	SER	0	0.014	0.014	25.944	0.000	0.000	0.000	0.000	0.000	0.000
83	B	254	VAL	0	0.032	0.010	28.478	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:165:THR)