FMO DATABASE

FMODB ID: MV64Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-622443.116286
FMO2-HF: Nuclear repulsion	586781.312098
FMO2-HF: Total energy	-35661.804188
FMO2-MP2: Total energy	-35763.248047

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.
-3.28	0.344	0.1	-1.778	-1.945	0.004

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 : 0.050 / 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	B	167	GLU	-1	-0.741	-0.861	3.181	-0.678	2.496	0.093	-1.703	-1.563	0.004
4	B	168	GLN	0	-0.041	-0.033	3.408	-0.927	-0.477	0.007	-0.075	-0.382	0.000
5	B	169	LEU	0	-0.005	0.011	7.025	-0.230	-0.230	0.000	0.000	0.000	0.000
6	B	170	ASN	0	-0.003	-0.011	10.835	0.203	0.203	0.000	0.000	0.000	0.000
7	B	171	LEU	0	0.041	0.018	13.676	-0.066	-0.066	0.000	0.000	0.000	0.000
8	B	172	CYS	0	0.002	0.007	16.591	0.020	0.020	0.000	0.000	0.000	0.000
9	B	173	LEU	0	-0.027	0.003	18.596	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	174	GLU	-1	-0.869	-0.934	22.328	0.104	0.104	0.000	0.000	0.000	0.000
11	B	175	ARG	1	0.933	0.972	26.152	-0.098	-0.098	0.000	0.000	0.000	0.000
12	B	176	LEU	0	0.046	0.031	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	177	SER	0	-0.014	-0.003	31.512	0.001	0.001	0.000	0.000	0.000	0.000
14	B	185	SER	0	0.017	0.002	30.990	0.001	0.001	0.000	0.000	0.000	0.000
15	B	186	VAL	0	-0.026	-0.027	28.565	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	187	LEU	0	0.019	0.022	22.342	0.006	0.006	0.000	0.000	0.000	0.000
17	B	188	GLN	0	0.072	0.030	22.989	0.012	0.012	0.000	0.000	0.000	0.000
18	B	189	ASN	0	-0.002	0.008	19.137	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	190	LYS	1	0.889	0.957	19.916	-0.156	-0.156	0.000	0.000	0.000	0.000
20	B	191	TYR	0	0.035	0.009	17.931	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	192	VAL	0	0.018	0.013	13.859	0.024	0.024	0.000	0.000	0.000	0.000
22	B	193	ARG	1	0.938	0.971	8.442	-0.976	-0.976	0.000	0.000	0.000	0.000
23	B	194	CYS	0	-0.014	0.004	9.029	-0.020	-0.020	0.000	0.000	0.000	0.000
24	B	195	SER	0	0.009	0.009	5.776	-0.050	-0.050	0.000	0.000	0.000	0.000
25	B	196	VAL	0	0.013	-0.012	7.253	-0.124	-0.124	0.000	0.000	0.000	0.000
26	B	197	ARG	1	0.968	0.982	8.910	-0.123	-0.123	0.000	0.000	0.000	0.000
27	B	198	ALA	0	-0.030	0.000	10.783	-0.019	-0.019	0.000	0.000	0.000	0.000
28	B	199	GLU	-1	-0.763	-0.876	12.327	0.000	0.000	0.000	0.000	0.000	0.000
29	B	200	VAL	0	0.012	0.016	16.107	0.033	0.033	0.000	0.000	0.000	0.000
30	B	201	ARG	1	0.852	0.900	18.293	-0.021	-0.021	0.000	0.000	0.000	0.000
31	B	202	HIS	0	-0.082	-0.036	14.272	0.038	0.038	0.000	0.000	0.000	0.000
32	B	203	LEU	0	0.027	0.017	15.556	0.019	0.019	0.000	0.000	0.000	0.000
33	B	204	ARG	1	0.824	0.866	17.568	-0.080	-0.080	0.000	0.000	0.000	0.000
34	B	205	ARG	1	0.960	0.988	18.819	-0.139	-0.139	0.000	0.000	0.000	0.000
35	B	206	VAL	0	0.026	0.016	15.941	0.000	0.000	0.000	0.000	0.000	0.000
36	B	207	LEU	0	0.004	-0.002	19.077	0.006	0.006	0.000	0.000	0.000	0.000
37	B	208	CYS	0	-0.064	-0.019	21.439	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	209	HIS	0	0.017	0.004	20.817	0.010	0.010	0.000	0.000	0.000	0.000
39	B	210	ARG	1	0.835	0.900	18.409	-0.268	-0.268	0.000	0.000	0.000	0.000
40	B	211	LEU	0	-0.030	-0.006	22.399	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	212	MET	0	-0.035	-0.008	25.572	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	213	LEU	0	0.009	0.011	26.848	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	214	ASN	0	0.013	0.013	27.280	0.007	0.007	0.000	0.000	0.000	0.000
44	B	215	PRO	0	0.035	-0.011	26.207	0.004	0.004	0.000	0.000	0.000	0.000
45	B	216	GLN	0	-0.003	0.004	25.792	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	217	HIS	0	0.034	0.030	27.740	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	218	VAL	0	0.019	0.035	24.013	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	219	GLN	0	-0.015	0.007	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	220	LEU	0	0.004	-0.018	20.155	0.011	0.011	0.000	0.000	0.000	0.000
50	B	221	LEU	0	0.007	0.006	24.389	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	222	PHE	0	-0.013	-0.023	23.205	0.014	0.014	0.000	0.000	0.000	0.000
52	B	223	ASP	-1	-0.877	-0.930	25.977	0.040	0.040	0.000	0.000	0.000	0.000
53	B	224	ASN	0	-0.029	-0.021	29.354	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	225	GLU	-1	-0.816	-0.862	28.313	0.027	0.027	0.000	0.000	0.000	0.000
55	B	226	VAL	0	-0.008	-0.014	27.709	0.009	0.009	0.000	0.000	0.000	0.000
56	B	227	LEU	0	-0.034	-0.014	21.500	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	228	PRO	0	0.032	0.019	23.874	0.005	0.005	0.000	0.000	0.000	0.000
58	B	229	ASP	-1	-0.775	-0.912	22.282	0.075	0.075	0.000	0.000	0.000	0.000
59	B	230	HIS	0	-0.023	-0.017	20.235	0.015	0.015	0.000	0.000	0.000	0.000
60	B	231	MET	0	-0.014	0.029	19.728	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	232	THR	0	-0.010	-0.030	14.219	0.019	0.019	0.000	0.000	0.000	0.000
62	B	233	MET	0	0.019	-0.002	13.133	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	234	LYS	1	0.860	0.919	11.295	0.196	0.196	0.000	0.000	0.000	0.000
64	B	235	GLN	0	0.072	0.058	14.719	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	236	ILE	0	0.044	0.037	18.074	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	237	TRP	0	-0.012	-0.006	14.801	0.020	0.020	0.000	0.000	0.000	0.000
67	B	238	LEU	0	-0.035	-0.034	16.629	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	239	SER	0	-0.042	-0.025	19.796	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	240	ARG	1	0.853	0.916	22.117	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	241	TRP	0	0.010	-0.017	19.473	0.000	0.000	0.000	0.000	0.000	0.000
71	B	242	PHE	0	0.039	0.022	20.166	0.009	0.009	0.000	0.000	0.000	0.000
72	B	243	GLY	0	-0.001	0.001	21.560	0.001	0.001	0.000	0.000	0.000	0.000
73	B	244	LYS	1	0.846	0.942	22.446	-0.049	-0.049	0.000	0.000	0.000	0.000
74	B	245	PRO	0	0.013	0.013	20.634	0.005	0.005	0.000	0.000	0.000	0.000
75	B	246	SER	0	0.013	0.012	14.854	0.020	0.020	0.000	0.000	0.000	0.000
76	B	247	PRO	0	-0.040	-0.028	16.982	0.000	0.000	0.000	0.000	0.000	0.000
77	B	248	LEU	0	0.035	0.012	16.749	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	249	LEU	0	-0.020	-0.010	18.860	0.025	0.025	0.000	0.000	0.000	0.000
79	B	250	LEU	0	0.004	-0.007	18.212	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	251	GLN	0	-0.001	-0.005	22.408	0.001	0.001	0.000	0.000	0.000	0.000
81	B	252	TYR	0	-0.023	-0.020	24.222	0.003	0.003	0.000	0.000	0.000	0.000
82	B	253	SER	0	0.034	0.023	26.214	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	254	VAL	0	-0.001	-0.022	28.352	0.001	0.001	0.000	0.000	0.000	0.000

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