FMO DATABASE

FMODB ID: J3ZY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-365234.911042
FMO2-HF: Nuclear repulsion	337616.499761
FMO2-HF: Total energy	-27618.411281
FMO2-MP2: Total energy	-27697.060064

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.
-5.711	-0.291	4.93	-4.37	-5.981	-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 : 0.032 / q_NPA : 0.027

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	0.019	0.006	2.542	-1.626	0.927	2.096	-1.957	-2.691	-0.002
4	A	65	GLN	0	-0.018	-0.001	6.304	0.088	0.088	0.000	0.000	0.000	0.000
5	A	66	ILE	0	0.000	-0.005	9.922	0.114	0.114	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.011	0.001	12.750	0.102	0.102	0.000	0.000	0.000	0.000
7	A	68	LYS	1	0.956	0.974	14.423	0.198	0.198	0.000	0.000	0.000	0.000
8	A	69	MET	0	0.008	0.007	14.654	0.015	0.015	0.000	0.000	0.000	0.000
9	A	70	ARG	1	0.873	0.939	13.114	0.461	0.461	0.000	0.000	0.000	0.000
10	A	71	TYR	0	0.042	0.023	7.724	0.041	0.041	0.000	0.000	0.000	0.000
11	A	72	VAL	0	0.035	0.027	6.680	0.148	0.148	0.000	0.000	0.000	0.000
12	A	73	SER	0	-0.023	-0.016	4.223	-0.583	-0.396	-0.001	-0.087	-0.099	0.000
13	A	74	VAL	0	0.016	0.007	2.378	0.623	1.842	0.614	-0.529	-1.305	0.000
14	A	75	ARG	1	0.930	0.965	2.226	-4.894	-3.486	2.222	-1.785	-1.845	-0.025
15	A	76	ASP	-1	-0.837	-0.912	4.718	0.183	0.236	-0.001	-0.012	-0.041	0.000
16	A	77	PHE	0	-0.038	-0.040	8.155	0.105	0.105	0.000	0.000	0.000	0.000
17	A	78	LYS	1	0.921	0.949	10.507	0.047	0.047	0.000	0.000	0.000	0.000
18	A	79	GLY	0	0.065	0.047	12.678	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	80	LYS	1	0.928	0.969	12.450	0.109	0.109	0.000	0.000	0.000	0.000
20	A	81	VAL	0	0.043	0.028	7.917	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.043	-0.026	8.086	0.070	0.070	0.000	0.000	0.000	0.000
22	A	83	ILE	0	0.003	0.002	7.122	-0.452	-0.452	0.000	0.000	0.000	0.000
23	A	84	ASP	-1	-0.782	-0.808	7.654	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	85	ILE	0	0.022	0.020	8.930	-0.310	-0.310	0.000	0.000	0.000	0.000
25	A	86	ARG	1	0.792	0.867	10.972	0.978	0.978	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.897	-0.949	12.387	-0.473	-0.473	0.000	0.000	0.000	0.000
27	A	88	TYR	0	-0.021	-0.020	8.026	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	89	TYR	0	-0.044	-0.025	13.904	0.058	0.058	0.000	0.000	0.000	0.000
29	A	90	MET	0	-0.004	-0.009	15.772	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	91	ASP	-1	-0.821	-0.917	18.052	-0.163	-0.163	0.000	0.000	0.000	0.000
31	A	92	PRO	0	-0.017	-0.027	19.789	0.010	0.010	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.927	-0.957	20.380	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	94	GLY	0	-0.060	-0.010	20.049	0.018	0.018	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.941	-0.965	14.912	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	96	MET	0	-0.038	-0.019	9.488	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.923	0.965	12.849	0.202	0.202	0.000	0.000	0.000	0.000
37	A	98	PRO	0	-0.010	0.004	10.885	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	99	GLY	0	0.059	0.023	12.707	0.100	0.100	0.000	0.000	0.000	0.000
39	A	100	ARG	1	0.960	0.964	15.665	0.224	0.224	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.919	0.964	17.820	0.331	0.331	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.073	0.020	14.716	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	103	ILE	0	-0.039	-0.004	14.094	0.087	0.087	0.000	0.000	0.000	0.000
43	A	104	SER	0	-0.044	-0.072	11.552	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	105	LEU	0	0.007	0.016	12.122	0.114	0.114	0.000	0.000	0.000	0.000
45	A	106	ASN	0	0.017	0.013	11.939	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	107	PRO	0	0.040	-0.017	11.366	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.868	-0.921	13.151	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	109	GLN	0	0.027	0.005	15.751	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	110	TRP	0	-0.003	-0.006	10.130	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	111	SER	0	-0.018	-0.019	13.903	0.009	0.009	0.000	0.000	0.000	0.000
51	A	112	GLN	0	0.063	0.034	16.005	0.013	0.013	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.045	-0.013	14.780	0.003	0.003	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.906	0.937	12.321	0.352	0.352	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.944	-0.962	17.026	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	116	GLN	0	-0.005	0.000	20.303	0.029	0.029	0.000	0.000	0.000	0.000
56	A	117	ILE	0	-0.022	0.005	16.307	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	118	SER	0	0.031	0.019	20.808	0.009	0.009	0.000	0.000	0.000	0.000
58	A	119	ASP	-1	-0.903	-0.948	24.143	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	120	ILE	0	-0.067	-0.036	20.339	0.001	0.001	0.000	0.000	0.000	0.000
60	A	121	ASP	-1	-0.900	-0.966	22.190	-0.230	-0.230	0.000	0.000	0.000	0.000
61	A	122	ASP	-1	-0.870	-0.928	24.762	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	123	ALA	0	0.000	-0.004	27.095	0.009	0.009	0.000	0.000	0.000	0.000
63	A	124	VAL	0	-0.025	-0.009	24.193	0.005	0.005	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.837	0.917	26.637	0.152	0.152	0.000	0.000	0.000	0.000
65	A	126	LYS	1	0.813	0.903	30.189	0.124	0.124	0.000	0.000	0.000	0.000
66	A	127	LEU	0	-0.044	0.005	29.509	0.005	0.005	0.000	0.000	0.000	0.000

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