FMO DATABASE

FMODB ID: JQ669

Calculation Name: 1SV4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SV4

Chain ID: A

ChEMBL ID:

UniProt ID: Q01842

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-536015.024784
FMO2-HF: Nuclear repulsion	503893.632845
FMO2-HF: Total energy	-32121.391939
FMO2-MP2: Total energy	-32213.140268

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:42:GLN)

Summations of interaction energy for fragment #1(A:42:GLN)

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.
-41.972	-41.374	21.158	-10.525	-11.231	-0.113

Interaction energy analysis for fragmet #1(A:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.061

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	44	PRO	0	-0.022	-0.007	3.861	-0.858	0.380	-0.004	-0.493	-0.741	0.003
4	A	45	PRO	0	0.027	-0.006	5.409	0.334	0.334	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.026	-0.001	8.124	0.051	0.051	0.000	0.000	0.000	0.000
6	A	47	LEU	0	-0.051	-0.011	8.381	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	48	PRO	0	0.004	0.004	11.530	0.102	0.102	0.000	0.000	0.000	0.000
8	A	49	SER	0	0.044	0.021	12.232	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	50	ASP	-1	-0.801	-0.899	13.288	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	51	PRO	0	0.034	0.006	13.263	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.847	0.916	15.791	0.122	0.122	0.000	0.000	0.000	0.000
12	A	53	LEU	0	-0.058	-0.038	18.291	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	54	TRP	0	-0.046	-0.006	11.435	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	55	SER	0	0.028	-0.019	17.435	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	56	ARG	1	0.892	0.922	18.373	0.210	0.210	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.866	-0.935	17.640	-0.314	-0.314	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.751	-0.852	14.048	-0.318	-0.318	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.006	0.004	13.404	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	60	LEU	0	-0.010	0.000	14.351	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.020	-0.017	9.929	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	62	PHE	0	0.059	0.025	9.362	-0.394	-0.394	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.012	0.007	9.792	-0.327	-0.327	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.906	0.949	10.585	0.665	0.665	0.000	0.000	0.000	0.000
24	A	65	PHE	0	-0.008	-0.001	2.523	-0.703	0.168	0.270	-0.286	-0.855	0.002
25	A	66	CYS	0	-0.012	-0.011	6.907	-0.886	-0.886	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.033	-0.032	8.609	-0.286	-0.286	0.000	0.000	0.000	0.000
27	A	68	ARG	1	0.789	0.892	2.338	8.943	9.783	0.551	-0.415	-0.975	0.001
28	A	69	GLU	-1	-0.772	-0.854	1.823	-47.283	-49.726	20.342	-9.330	-8.570	-0.119
29	A	70	PHE	0	-0.028	-0.024	5.332	-0.001	0.091	-0.001	-0.001	-0.090	0.000
30	A	71	ASP	-1	-0.917	-0.942	8.611	-2.295	-2.295	0.000	0.000	0.000	0.000
31	A	72	LEU	0	-0.055	-0.008	10.619	0.475	0.475	0.000	0.000	0.000	0.000
32	A	73	PRO	0	0.008	-0.012	13.452	0.046	0.046	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.910	0.947	16.091	0.624	0.624	0.000	0.000	0.000	0.000
34	A	75	LEU	0	0.041	0.034	14.849	0.071	0.071	0.000	0.000	0.000	0.000
35	A	76	ASP	-1	-0.884	-0.939	18.069	-0.434	-0.434	0.000	0.000	0.000	0.000
36	A	77	PHE	0	0.029	-0.025	14.186	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	78	ASP	-1	-0.824	-0.890	19.637	-0.327	-0.327	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.050	-0.017	22.248	0.037	0.037	0.000	0.000	0.000	0.000
39	A	80	PHE	0	-0.023	-0.026	18.793	0.009	0.009	0.000	0.000	0.000	0.000
40	A	81	GLN	0	0.005	0.016	20.609	0.025	0.025	0.000	0.000	0.000	0.000
41	A	82	MET	0	-0.131	-0.063	20.823	0.053	0.053	0.000	0.000	0.000	0.000
42	A	83	ASN	0	0.033	0.017	20.142	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	84	GLY	0	0.072	0.039	18.173	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.963	0.989	19.031	0.114	0.114	0.000	0.000	0.000	0.000
45	A	86	ARG	1	0.885	0.942	22.356	0.250	0.250	0.000	0.000	0.000	0.000
46	A	87	LEU	0	0.058	0.025	15.448	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	88	CYS	0	-0.021	-0.008	17.958	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	89	LEU	0	-0.087	-0.045	19.783	0.033	0.033	0.000	0.000	0.000	0.000
49	A	90	LEU	0	-0.045	0.005	19.904	0.011	0.011	0.000	0.000	0.000	0.000
50	A	91	THR	0	-0.004	-0.020	21.713	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	92	ARG	1	0.890	0.893	21.113	0.429	0.429	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.018	0.003	22.165	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	94	ASP	-1	-0.815	-0.866	23.273	-0.323	-0.323	0.000	0.000	0.000	0.000
54	A	95	PHE	0	0.035	0.005	16.180	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.015	0.003	20.656	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	97	HIS	0	-0.059	-0.055	22.731	0.003	0.003	0.000	0.000	0.000	0.000
57	A	98	ARG	1	0.817	0.910	21.295	0.388	0.388	0.000	0.000	0.000	0.000
58	A	99	CYS	0	-0.014	-0.002	16.876	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	100	PRO	0	0.026	0.011	20.398	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	101	GLY	0	-0.003	0.009	20.672	0.027	0.027	0.000	0.000	0.000	0.000
61	A	102	ALA	0	0.014	-0.003	15.391	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	103	GLY	0	0.016	0.014	16.198	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.807	-0.872	17.253	-0.549	-0.549	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.036	0.026	11.624	0.046	0.046	0.000	0.000	0.000	0.000
65	A	106	LEU	0	-0.002	-0.001	12.341	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	107	HIS	0	-0.008	0.000	13.733	0.036	0.036	0.000	0.000	0.000	0.000
67	A	108	ASN	0	0.003	-0.008	13.307	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	109	VAL	0	0.039	0.016	8.302	0.119	0.119	0.000	0.000	0.000	0.000
69	A	110	LEU	0	0.001	0.002	11.270	0.161	0.161	0.000	0.000	0.000	0.000
70	A	111	GLN	0	-0.012	-0.015	13.317	0.106	0.106	0.000	0.000	0.000	0.000
71	A	112	MET	0	-0.033	-0.013	10.491	0.087	0.087	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.042	0.032	7.932	0.055	0.055	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.043	-0.021	12.018	0.050	0.050	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.032	-0.011	15.766	0.035	0.035	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.913	-0.949	9.916	0.657	0.657	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.027	-0.020	14.214	0.012	0.012	0.000	0.000	0.000	0.000
77	A	118	HIS	0	-0.066	-0.026	15.771	0.002	0.002	0.000	0.000	0.000	0.000
78	A	119	SER	0	-0.125	-0.063	16.575	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLN)