FMO DATABASE

FMODB ID: G6KY1

Calculation Name: 3B1S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B1S

Chain ID: B

ChEMBL ID:

UniProt ID: O67813

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	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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-529267.260907
FMO2-HF: Nuclear repulsion	497261.716085
FMO2-HF: Total energy	-32005.544822
FMO2-MP2: Total energy	-32101.409616

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:264:PRO)

Summations of interaction energy for fragment #1(B:264:PRO)

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.
-0.057	3.341	0.976	-1.787	-2.587	-0.002

Interaction energy analysis for fragmet #1(B:264:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.013

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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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	266	HIS	0	0.018	0.019	2.219	-2.619	0.779	0.976	-1.787	-2.587	-0.002
4	B	267	ILE	0	-0.064	-0.048	5.510	0.370	0.370	0.000	0.000	0.000	0.000
5	B	268	ALA	0	0.019	0.019	9.038	0.033	0.033	0.000	0.000	0.000	0.000
6	B	269	ILE	0	-0.009	-0.020	11.854	0.018	0.018	0.000	0.000	0.000	0.000
7	B	270	ALA	0	0.030	0.034	15.663	0.019	0.019	0.000	0.000	0.000	0.000
8	B	271	LEU	0	-0.027	-0.021	18.080	0.018	0.018	0.000	0.000	0.000	0.000
9	B	272	LYS	1	0.839	0.909	21.493	0.128	0.128	0.000	0.000	0.000	0.000
10	B	273	TYR	0	-0.007	-0.031	24.821	0.002	0.002	0.000	0.000	0.000	0.000
11	B	274	ASN	0	-0.077	-0.037	27.521	0.003	0.003	0.000	0.000	0.000	0.000
12	B	275	PRO	0	0.013	-0.003	30.905	0.000	0.000	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.835	-0.893	33.146	-0.080	-0.080	0.000	0.000	0.000	0.000
14	B	277	LYS	1	0.905	0.947	34.116	0.095	0.095	0.000	0.000	0.000	0.000
15	B	278	ASP	-1	-0.822	-0.881	30.261	-0.117	-0.117	0.000	0.000	0.000	0.000
16	B	279	LYS	1	1.017	1.011	32.485	0.072	0.072	0.000	0.000	0.000	0.000
17	B	280	ALA	0	-0.022	-0.005	28.747	0.002	0.002	0.000	0.000	0.000	0.000
18	B	281	PRO	0	-0.003	-0.017	24.455	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	282	VAL	0	0.052	0.039	25.695	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	283	VAL	0	0.013	0.003	19.957	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	284	VAL	0	0.007	0.002	20.892	0.005	0.005	0.000	0.000	0.000	0.000
22	B	285	ALA	0	0.032	0.015	17.863	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	286	LYS	1	0.825	0.907	15.868	0.273	0.273	0.000	0.000	0.000	0.000
24	B	287	GLY	0	0.016	0.001	13.049	0.018	0.018	0.000	0.000	0.000	0.000
25	B	288	LYS	1	0.966	0.980	9.810	0.439	0.439	0.000	0.000	0.000	0.000
26	B	289	GLY	0	0.027	0.005	6.672	0.136	0.136	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.071	0.020	7.750	-0.038	-0.038	0.000	0.000	0.000	0.000
28	B	291	ILE	0	0.002	0.010	9.291	0.119	0.119	0.000	0.000	0.000	0.000
29	B	292	ALA	0	-0.017	-0.010	8.499	0.078	0.078	0.000	0.000	0.000	0.000
30	B	293	GLN	0	0.015	0.004	5.196	0.034	0.034	0.000	0.000	0.000	0.000
31	B	294	LYS	1	1.012	1.013	9.247	0.574	0.574	0.000	0.000	0.000	0.000
32	B	295	ILE	0	-0.035	-0.006	12.784	0.076	0.076	0.000	0.000	0.000	0.000
33	B	296	VAL	0	-0.018	-0.015	9.879	0.052	0.052	0.000	0.000	0.000	0.000
34	B	297	GLU	-1	-0.884	-0.916	12.255	-0.359	-0.359	0.000	0.000	0.000	0.000
35	B	298	ILE	0	0.022	0.007	13.899	0.056	0.056	0.000	0.000	0.000	0.000
36	B	299	ALA	0	-0.008	-0.008	16.035	0.041	0.041	0.000	0.000	0.000	0.000
37	B	300	GLU	-1	-0.936	-0.972	12.517	-0.362	-0.362	0.000	0.000	0.000	0.000
38	B	301	ASN	0	-0.022	-0.007	17.110	0.049	0.049	0.000	0.000	0.000	0.000
39	B	302	TYR	0	-0.067	-0.045	19.228	0.025	0.025	0.000	0.000	0.000	0.000
40	B	303	SER	0	-0.067	-0.034	20.589	0.023	0.023	0.000	0.000	0.000	0.000
41	B	304	ILE	0	-0.090	-0.030	19.213	0.019	0.019	0.000	0.000	0.000	0.000
42	B	305	PRO	0	-0.045	-0.026	18.346	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	306	VAL	0	0.077	0.040	12.539	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	307	VAL	0	-0.019	-0.011	15.071	0.022	0.022	0.000	0.000	0.000	0.000
45	B	308	ARG	1	0.948	0.978	6.041	0.186	0.186	0.000	0.000	0.000	0.000
46	B	309	LYS	1	1.013	0.996	12.547	0.154	0.154	0.000	0.000	0.000	0.000
47	B	310	PRO	0	0.048	0.013	10.012	-0.014	-0.014	0.000	0.000	0.000	0.000
48	B	311	GLU	-1	-0.873	-0.933	12.017	-0.065	-0.065	0.000	0.000	0.000	0.000
49	B	312	LEU	0	-0.012	0.001	15.095	0.001	0.001	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.024	0.005	12.165	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	314	ARG	1	0.949	0.970	12.710	0.125	0.125	0.000	0.000	0.000	0.000
52	B	315	ALA	0	-0.019	-0.008	14.052	0.004	0.004	0.000	0.000	0.000	0.000
53	B	316	LEU	0	-0.012	-0.005	16.936	0.013	0.013	0.000	0.000	0.000	0.000
54	B	317	TYR	0	0.023	0.006	13.414	0.016	0.016	0.000	0.000	0.000	0.000
55	B	318	PRO	0	-0.050	-0.033	16.873	0.000	0.000	0.000	0.000	0.000	0.000
56	B	319	ALA	0	-0.021	0.004	19.400	0.016	0.016	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.026	0.033	20.696	0.015	0.015	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.816	-0.903	21.626	-0.166	-0.166	0.000	0.000	0.000	0.000
59	B	322	VAL	0	-0.011	-0.010	20.745	0.003	0.003	0.000	0.000	0.000	0.000
60	B	323	GLY	0	0.013	0.016	23.321	0.011	0.011	0.000	0.000	0.000	0.000
61	B	324	LYS	1	0.835	0.903	25.842	0.143	0.143	0.000	0.000	0.000	0.000
62	B	325	GLU	-1	-0.927	-0.963	25.972	-0.115	-0.115	0.000	0.000	0.000	0.000
63	B	326	ILE	0	-0.037	-0.012	23.076	0.001	0.001	0.000	0.000	0.000	0.000
64	B	327	SER	0	0.041	0.002	25.975	0.008	0.008	0.000	0.000	0.000	0.000
65	B	328	PRO	0	0.090	0.029	27.625	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	329	LYS	1	0.949	0.998	25.058	0.089	0.089	0.000	0.000	0.000	0.000
67	B	330	PHE	0	-0.013	-0.035	21.156	0.003	0.003	0.000	0.000	0.000	0.000
68	B	331	TYR	0	0.036	0.026	25.197	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	332	LYS	1	0.944	0.971	25.378	0.064	0.064	0.000	0.000	0.000	0.000
70	B	333	ALA	0	0.054	0.030	21.594	0.002	0.002	0.000	0.000	0.000	0.000
71	B	334	VAL	0	-0.007	-0.003	21.407	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	335	ALA	0	0.048	0.035	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	336	GLU	-1	-0.901	-0.947	24.098	-0.073	-0.073	0.000	0.000	0.000	0.000
74	B	337	ILE	0	-0.065	-0.034	19.070	0.001	0.001	0.000	0.000	0.000	0.000
75	B	338	ILE	0	-0.004	0.006	22.224	0.000	0.000	0.000	0.000	0.000	0.000
76	B	339	ALA	0	0.069	0.034	24.353	0.003	0.003	0.000	0.000	0.000	0.000
77	B	340	TYR	0	-0.033	-0.016	22.156	0.002	0.002	0.000	0.000	0.000	0.000
78	B	341	VAL	0	-0.037	-0.032	20.580	0.002	0.002	0.000	0.000	0.000	0.000
79	B	342	MET	0	0.012	-0.002	23.222	0.005	0.005	0.000	0.000	0.000	0.000
80	B	343	PHE	0	-0.017	-0.002	26.927	0.007	0.007	0.000	0.000	0.000	0.000
81	B	344	LYS	1	0.904	0.956	20.077	0.120	0.120	0.000	0.000	0.000	0.000
82	B	345	LYS	1	0.975	0.981	25.690	0.119	0.119	0.000	0.000	0.000	0.000
83	B	346	LYS	1	0.937	0.978	27.219	0.065	0.065	0.000	0.000	0.000	0.000
84	B	347	LYS	1	0.941	0.972	28.972	0.055	0.055	0.000	0.000	0.000	0.000
85	B	348	VAL	0	0.054	0.044	27.224	-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:264:PRO)