FMO DATABASE

FMODB ID: 94NZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-623272.063511
FMO2-HF: Nuclear repulsion	587610.52754
FMO2-HF: Total energy	-35661.535971
FMO2-MP2: Total energy	-35762.988077

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.
-3.862	0.74	0.089	-2.398	-2.293	0.005

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 : 0.073 / q_NPA : 0.034

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	-0.767	-0.878	3.186	-7.399	-3.142	0.088	-2.361	-1.984	0.005
4	B	168	GLN	0	-0.040	-0.024	3.604	1.027	1.372	0.001	-0.037	-0.309	0.000
5	B	169	LEU	0	-0.008	0.005	6.840	-0.052	-0.052	0.000	0.000	0.000	0.000
6	B	170	ASN	0	-0.005	-0.017	10.547	0.108	0.108	0.000	0.000	0.000	0.000
7	B	171	LEU	0	0.048	0.019	13.480	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	172	CYS	0	-0.040	-0.021	16.585	0.046	0.046	0.000	0.000	0.000	0.000
9	B	173	LEU	0	-0.020	0.002	18.512	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	174	GLU	-1	-0.897	-0.950	22.092	-0.099	-0.099	0.000	0.000	0.000	0.000
11	B	175	ARG	1	0.946	0.978	25.888	0.039	0.039	0.000	0.000	0.000	0.000
12	B	176	LEU	0	0.058	0.022	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	177	SER	0	-0.017	-0.001	31.350	0.007	0.007	0.000	0.000	0.000	0.000
14	B	185	SER	0	-0.001	-0.005	31.536	0.001	0.001	0.000	0.000	0.000	0.000
15	B	186	VAL	0	-0.021	-0.018	28.629	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	187	LEU	0	0.009	0.000	22.343	0.009	0.009	0.000	0.000	0.000	0.000
17	B	188	GLN	0	0.101	0.057	22.386	0.010	0.010	0.000	0.000	0.000	0.000
18	B	189	ASN	0	-0.026	-0.016	19.805	0.000	0.000	0.000	0.000	0.000	0.000
19	B	190	LYS	1	0.963	0.990	20.423	0.093	0.093	0.000	0.000	0.000	0.000
20	B	191	TYR	0	0.007	0.004	17.573	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	192	VAL	0	0.021	0.013	13.954	0.038	0.038	0.000	0.000	0.000	0.000
22	B	193	ARG	1	0.951	0.990	8.466	0.106	0.106	0.000	0.000	0.000	0.000
23	B	194	CYS	0	-0.011	0.001	9.283	0.131	0.131	0.000	0.000	0.000	0.000
24	B	195	SER	0	0.005	0.006	5.755	-0.126	-0.126	0.000	0.000	0.000	0.000
25	B	196	VAL	0	0.032	0.010	7.452	0.247	0.247	0.000	0.000	0.000	0.000
26	B	197	ARG	1	0.962	0.970	8.672	0.220	0.220	0.000	0.000	0.000	0.000
27	B	198	ALA	0	-0.049	-0.005	10.507	0.138	0.138	0.000	0.000	0.000	0.000
28	B	199	GLU	-1	-0.735	-0.863	12.076	-0.216	-0.216	0.000	0.000	0.000	0.000
29	B	200	VAL	0	0.004	0.004	15.825	0.036	0.036	0.000	0.000	0.000	0.000
30	B	201	ARG	1	0.837	0.883	17.527	0.126	0.126	0.000	0.000	0.000	0.000
31	B	202	HIS	0	-0.072	-0.032	14.702	0.010	0.010	0.000	0.000	0.000	0.000
32	B	203	LEU	0	0.010	0.005	15.708	0.035	0.035	0.000	0.000	0.000	0.000
33	B	204	ARG	1	0.850	0.879	17.480	0.082	0.082	0.000	0.000	0.000	0.000
34	B	205	ARG	1	0.966	0.985	19.096	-0.044	-0.044	0.000	0.000	0.000	0.000
35	B	206	VAL	0	0.002	0.010	15.746	0.017	0.017	0.000	0.000	0.000	0.000
36	B	207	LEU	0	0.002	-0.005	18.758	0.015	0.015	0.000	0.000	0.000	0.000
37	B	208	CYS	0	-0.058	-0.020	21.242	0.004	0.004	0.000	0.000	0.000	0.000
38	B	209	HIS	0	0.018	0.005	20.401	0.012	0.012	0.000	0.000	0.000	0.000
39	B	210	ARG	1	0.843	0.926	18.735	-0.085	-0.085	0.000	0.000	0.000	0.000
40	B	211	LEU	0	-0.039	-0.017	22.668	0.000	0.000	0.000	0.000	0.000	0.000
41	B	212	MET	0	-0.032	0.003	25.488	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	213	LEU	0	-0.005	0.007	26.895	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	214	ASN	0	0.016	0.008	27.536	0.013	0.013	0.000	0.000	0.000	0.000
44	B	215	PRO	0	0.013	-0.015	26.170	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	216	GLN	0	0.012	0.008	25.716	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	217	HIS	0	0.032	0.021	27.718	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	218	VAL	0	0.028	0.028	24.077	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	219	GLN	0	-0.020	0.017	25.536	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	220	LEU	0	0.012	-0.012	19.925	0.002	0.002	0.000	0.000	0.000	0.000
50	B	221	LEU	0	-0.008	-0.004	24.149	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	222	PHE	0	-0.006	-0.014	23.004	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	223	ASP	-1	-0.896	-0.942	25.672	-0.143	-0.143	0.000	0.000	0.000	0.000
53	B	224	ASN	0	-0.046	-0.033	28.994	0.014	0.014	0.000	0.000	0.000	0.000
54	B	225	GLU	-1	-0.842	-0.895	28.735	-0.141	-0.141	0.000	0.000	0.000	0.000
55	B	226	VAL	0	-0.022	-0.028	27.321	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	227	LEU	0	-0.039	-0.013	21.405	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	228	PRO	0	0.029	0.008	23.598	0.013	0.013	0.000	0.000	0.000	0.000
58	B	229	ASP	-1	-0.789	-0.903	22.156	-0.094	-0.094	0.000	0.000	0.000	0.000
59	B	230	HIS	0	0.010	-0.007	20.025	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	231	MET	0	-0.020	0.030	19.121	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	232	THR	0	0.012	-0.010	13.964	-0.016	-0.016	0.000	0.000	0.000	0.000
62	B	233	MET	0	0.017	-0.005	12.925	0.005	0.005	0.000	0.000	0.000	0.000
63	B	234	LYS	1	0.870	0.923	10.739	1.395	1.395	0.000	0.000	0.000	0.000
64	B	235	GLN	0	0.060	0.049	14.381	0.017	0.017	0.000	0.000	0.000	0.000
65	B	236	ILE	0	0.067	0.054	17.914	0.023	0.023	0.000	0.000	0.000	0.000
66	B	237	TRP	0	-0.010	-0.005	14.535	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	238	LEU	0	-0.024	-0.026	16.055	0.019	0.019	0.000	0.000	0.000	0.000
68	B	239	SER	0	-0.045	-0.031	19.257	0.041	0.041	0.000	0.000	0.000	0.000
69	B	240	ARG	1	0.912	0.964	21.806	0.240	0.240	0.000	0.000	0.000	0.000
70	B	241	TRP	0	0.002	-0.017	18.862	0.038	0.038	0.000	0.000	0.000	0.000
71	B	242	PHE	0	0.011	0.017	19.225	-0.029	-0.029	0.000	0.000	0.000	0.000
72	B	243	GLY	0	0.000	0.000	20.327	0.035	0.035	0.000	0.000	0.000	0.000
73	B	244	LYS	1	0.872	0.945	21.309	0.295	0.295	0.000	0.000	0.000	0.000
74	B	245	PRO	0	-0.001	0.010	19.980	-0.044	-0.044	0.000	0.000	0.000	0.000
75	B	246	SER	0	-0.005	0.006	14.631	0.020	0.020	0.000	0.000	0.000	0.000
76	B	247	PRO	0	-0.041	-0.024	16.743	0.026	0.026	0.000	0.000	0.000	0.000
77	B	248	LEU	0	0.047	0.013	16.712	0.018	0.018	0.000	0.000	0.000	0.000
78	B	249	LEU	0	-0.020	-0.009	18.831	0.020	0.020	0.000	0.000	0.000	0.000
79	B	250	LEU	0	0.007	0.005	18.315	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	251	GLN	0	0.027	0.009	22.518	0.009	0.009	0.000	0.000	0.000	0.000
81	B	252	TYR	0	-0.002	-0.005	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	253	SER	0	0.048	0.029	26.001	0.002	0.002	0.000	0.000	0.000	0.000
83	B	254	VAL	0	-0.038	-0.032	28.415	0.003	0.003	0.000	0.000	0.000	0.000

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