FMO DATABASE

FMODB ID: 3QLVL

Calculation Name: 3JU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D6K1

Base Structure: X-ray

Registration Date: 2023-06-19

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-691608.77533
FMO2-HF: Nuclear repulsion	654395.464281
FMO2-HF: Total energy	-37213.31105
FMO2-MP2: Total energy	-37324.408385

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-14.762	-7.21	2.662	-4.979	-5.233	-0.017

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.017

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	A	4	THR	0	0.068	0.026	3.623	0.972	2.874	0.030	-1.140	-0.792	0.006
4	A	5	ASP	-1	-0.808	-0.929	6.463	0.396	0.396	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.030	0.018	9.780	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.872	0.932	3.791	-1.469	-0.940	0.001	-0.294	-0.235	0.001
7	A	8	VAL	0	-0.008	0.004	8.102	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.969	0.988	10.573	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.008	-0.014	13.174	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.038	0.015	11.933	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.985	1.003	13.976	-0.242	-0.242	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.034	0.026	17.040	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.009	-0.004	16.979	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.759	-0.868	20.556	0.060	0.060	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.828	0.891	21.323	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.856	-0.934	17.776	0.082	0.082	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.037	-0.043	12.491	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.887	0.955	11.147	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.011	0.015	7.550	0.117	0.117	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.007	-0.016	4.964	-0.462	-0.462	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.741	-0.843	2.460	-8.250	-5.532	1.552	-2.131	-2.139	-0.022
22	A	23	GLY	0	0.038	0.037	3.184	-4.208	-2.815	0.113	-0.692	-0.814	-0.007
23	A	24	PHE	0	0.050	0.014	5.311	0.209	0.249	-0.001	-0.003	-0.036	0.000
24	A	25	GLY	0	0.009	0.008	8.691	0.167	0.167	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.045	-0.004	6.344	0.230	0.230	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.003	-0.005	7.037	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.004	0.007	8.523	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.032	-0.012	10.320	0.078	0.078	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.012	-0.010	12.513	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.050	0.010	15.201	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.021	0.015	18.871	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.015	0.011	21.819	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.034	0.029	20.827	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.056	-0.019	19.664	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.825	0.895	14.039	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.012	0.004	15.094	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.008	0.005	7.891	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.900	0.949	11.888	0.023	0.023	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.025	0.023	11.331	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.004	0.004	12.629	0.048	0.048	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.052	-0.053	14.153	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.978	0.989	16.893	0.115	0.115	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.057	0.006	20.223	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.766	-0.841	23.387	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.924	0.960	21.681	0.114	0.114	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.881	0.940	24.497	0.042	0.042	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.021	-0.026	16.636	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.816	0.903	19.431	0.069	0.069	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.008	-0.008	15.176	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.040	0.033	16.395	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.011	-0.009	16.114	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.018	-0.001	11.906	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.014	-0.003	15.727	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.011	-0.001	16.130	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.005	0.038	12.932	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.012	-0.016	15.717	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.026	0.015	16.976	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.063	-0.025	13.296	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.022	-0.025	12.543	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.025	0.001	5.063	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.030	0.016	8.503	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.705	-0.816	9.864	0.063	0.063	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.033	-0.014	9.351	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.814	0.863	2.435	-2.382	-1.412	0.967	-0.719	-1.217	0.005
65	A	66	GLN	0	0.033	0.028	8.796	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.853	0.907	12.343	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.832	0.881	5.715	0.527	0.527	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.795	-0.869	10.733	-0.195	-0.195	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.811	-0.886	13.029	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.019	-0.005	14.987	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.858	0.916	11.669	0.369	0.369	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.879	0.926	15.954	0.042	0.042	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.010	0.004	18.690	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.027	-0.016	16.944	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.058	-0.025	19.581	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.008	0.027	21.365	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.022	0.016	23.777	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.060	-0.040	24.002	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.743	-0.830	22.871	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.005	-0.009	18.804	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.107	-0.088	21.141	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.010	0.019	22.701	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.866	0.936	21.018	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.975	0.986	22.922	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.063	0.007	17.666	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.024	-0.011	19.978	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.796	-0.887	22.102	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.064	-0.022	17.820	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.858	0.921	19.401	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.006	-0.006	17.308	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.006	-0.020	13.650	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.017	-0.012	16.318	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.791	-0.860	20.491	0.039	0.039	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.835	0.931	19.345	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.917	0.979	18.144	-0.147	-0.147	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)