FMO DATABASE

FMODB ID: 3Q5ZL

Calculation Name: 4USG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4USG

Chain ID: A

ChEMBL ID:

UniProt ID: P53999

Base Structure: X-ray

Registration Date: 2023-06-20

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-365795.727359
FMO2-HF: Nuclear repulsion	338177.010091
FMO2-HF: Total energy	-27618.717269
FMO2-MP2: Total energy	-27697.388249

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:62:ALA)

Summations of interaction energy for fragment #1(A:62:ALA)

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.
-5.995	-0.123	3.925	-4.204	-5.592	-0.027

Interaction energy analysis for fragmet #1(A:62:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.022

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

Sort

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	64	PHE	0	0.022	0.006	2.757	-1.761	1.162	1.197	-1.778	-2.343	-0.001
4	A	65	GLN	0	-0.024	-0.009	6.358	0.068	0.068	0.000	0.000	0.000	0.000
5	A	66	ILE	0	0.001	-0.003	9.979	0.115	0.115	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.017	0.007	12.802	0.102	0.102	0.000	0.000	0.000	0.000
7	A	68	LYS	1	0.949	0.976	14.434	0.189	0.189	0.000	0.000	0.000	0.000
8	A	69	MET	0	0.024	0.012	14.674	0.016	0.016	0.000	0.000	0.000	0.000
9	A	70	ARG	1	0.860	0.928	13.158	0.455	0.455	0.000	0.000	0.000	0.000
10	A	71	TYR	0	0.033	0.016	7.747	0.029	0.029	0.000	0.000	0.000	0.000
11	A	72	VAL	0	0.034	0.025	6.789	0.141	0.141	0.000	0.000	0.000	0.000
12	A	73	SER	0	-0.022	-0.017	4.200	-0.625	-0.434	-0.001	-0.089	-0.100	0.000
13	A	74	VAL	0	0.013	0.005	2.430	0.652	1.899	0.508	-0.506	-1.249	0.000
14	A	75	ARG	1	0.913	0.944	2.226	-4.920	-3.457	2.222	-1.820	-1.865	-0.026
15	A	76	ASP	-1	-0.820	-0.898	4.717	0.163	0.211	-0.001	-0.011	-0.035	0.000
16	A	77	PHE	0	-0.025	-0.022	8.163	0.096	0.096	0.000	0.000	0.000	0.000
17	A	78	LYS	1	0.939	0.959	10.499	0.047	0.047	0.000	0.000	0.000	0.000
18	A	79	GLY	0	0.072	0.053	12.689	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	80	LYS	1	0.878	0.937	12.474	0.086	0.086	0.000	0.000	0.000	0.000
20	A	81	VAL	0	0.050	0.030	7.846	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.037	-0.021	8.081	0.060	0.060	0.000	0.000	0.000	0.000
22	A	83	ILE	0	0.003	-0.001	7.110	-0.440	-0.440	0.000	0.000	0.000	0.000
23	A	84	ASP	-1	-0.806	-0.845	7.625	-0.820	-0.820	0.000	0.000	0.000	0.000
24	A	85	ILE	0	0.028	0.024	8.892	-0.308	-0.308	0.000	0.000	0.000	0.000
25	A	86	ARG	1	0.804	0.868	10.986	0.979	0.979	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.791	-0.866	12.434	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	88	TYR	0	0.006	-0.011	8.058	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	89	TYR	0	-0.056	-0.027	13.936	0.046	0.046	0.000	0.000	0.000	0.000
29	A	90	MET	0	0.004	-0.004	15.790	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	91	ASP	-1	-0.783	-0.880	18.053	-0.176	-0.176	0.000	0.000	0.000	0.000
31	A	92	PRO	0	-0.012	-0.019	19.799	0.009	0.009	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.919	-0.955	20.376	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	94	GLY	0	-0.053	-0.010	20.043	0.018	0.018	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.935	-0.972	14.360	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	96	MET	0	-0.063	-0.017	9.292	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.877	0.920	12.855	0.205	0.205	0.000	0.000	0.000	0.000
37	A	98	PRO	0	-0.007	0.003	10.913	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	99	GLY	0	0.055	0.022	12.741	0.099	0.099	0.000	0.000	0.000	0.000
39	A	100	ARG	1	0.955	0.961	15.710	0.221	0.221	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.816	0.897	17.898	0.353	0.353	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.063	0.014	14.715	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	103	ILE	0	-0.040	-0.005	14.054	0.085	0.085	0.000	0.000	0.000	0.000
43	A	104	SER	0	-0.030	-0.041	11.550	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	105	LEU	0	-0.003	0.015	12.107	0.117	0.117	0.000	0.000	0.000	0.000
45	A	106	ASN	0	0.026	0.009	11.926	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	107	PRO	0	0.045	-0.015	11.355	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.854	-0.902	13.148	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	109	GLN	0	0.028	0.009	15.735	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	110	TRP	0	-0.005	-0.007	9.638	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	111	SER	0	-0.062	-0.061	13.924	0.003	0.003	0.000	0.000	0.000	0.000
51	A	112	GLN	0	0.042	0.023	16.020	0.013	0.013	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.046	-0.010	14.757	0.001	0.001	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.912	0.951	12.560	0.334	0.334	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.902	-0.935	17.059	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	116	GLN	0	-0.009	-0.008	20.319	0.026	0.026	0.000	0.000	0.000	0.000
56	A	117	ILE	0	-0.026	0.002	16.210	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	118	SER	0	0.035	0.024	20.851	0.008	0.008	0.000	0.000	0.000	0.000
58	A	119	ASP	-1	-0.896	-0.952	24.187	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	120	ILE	0	-0.058	-0.031	20.558	0.001	0.001	0.000	0.000	0.000	0.000
60	A	121	ASP	-1	-0.903	-0.966	22.210	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	122	ASP	-1	-0.838	-0.912	24.814	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	123	ALA	0	0.002	-0.001	27.149	0.009	0.009	0.000	0.000	0.000	0.000
63	A	124	VAL	0	-0.019	-0.010	24.287	0.004	0.004	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.805	0.909	26.387	0.149	0.149	0.000	0.000	0.000	0.000
65	A	126	LYS	1	0.804	0.891	30.219	0.120	0.120	0.000	0.000	0.000	0.000
66	A	127	LEU	0	-0.045	0.006	29.524	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:62:ALA)