FMO DATABASE

FMODB ID: 17G6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-530140.867992
FMO2-HF: Nuclear repulsion	498136.30934
FMO2-HF: Total energy	-32004.558652
FMO2-MP2: Total energy	-32100.510354

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.
-1.114	3.089	0.61	-1.98	-2.833	-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 : 0.058 / 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

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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	0.021	0.024	2.728	-3.777	0.426	0.610	-1.980	-2.833	-0.002
4	B	267	ILE	0	-0.058	-0.041	5.435	0.358	0.358	0.000	0.000	0.000	0.000
5	B	268	ALA	0	0.005	0.014	8.942	0.053	0.053	0.000	0.000	0.000	0.000
6	B	269	ILE	0	0.002	-0.021	11.783	0.007	0.007	0.000	0.000	0.000	0.000
7	B	270	ALA	0	0.032	0.031	15.585	0.025	0.025	0.000	0.000	0.000	0.000
8	B	271	LEU	0	-0.028	-0.015	18.034	0.016	0.016	0.000	0.000	0.000	0.000
9	B	272	LYS	1	0.969	0.997	21.434	0.138	0.138	0.000	0.000	0.000	0.000
10	B	273	TYR	0	0.011	-0.021	24.778	0.002	0.002	0.000	0.000	0.000	0.000
11	B	274	ASN	0	-0.010	0.000	27.464	0.005	0.005	0.000	0.000	0.000	0.000
12	B	275	PRO	0	0.007	-0.005	30.857	0.000	0.000	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.916	-0.927	33.084	-0.071	-0.071	0.000	0.000	0.000	0.000
14	B	277	LYS	1	0.899	0.943	33.693	0.099	0.099	0.000	0.000	0.000	0.000
15	B	278	ASP	-1	-0.892	-0.955	29.923	-0.118	-0.118	0.000	0.000	0.000	0.000
16	B	279	LYS	1	1.006	1.004	32.405	0.073	0.073	0.000	0.000	0.000	0.000
17	B	280	ALA	0	-0.014	-0.005	28.584	0.003	0.003	0.000	0.000	0.000	0.000
18	B	281	PRO	0	-0.018	-0.022	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	282	VAL	0	0.057	0.051	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	283	VAL	0	0.014	-0.003	19.936	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	284	VAL	0	-0.003	-0.001	21.015	0.003	0.003	0.000	0.000	0.000	0.000
22	B	285	ALA	0	0.035	0.013	17.844	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	286	LYS	1	0.920	0.974	15.816	0.319	0.319	0.000	0.000	0.000	0.000
24	B	287	GLY	0	0.030	-0.005	13.019	0.013	0.013	0.000	0.000	0.000	0.000
25	B	288	LYS	1	0.972	0.983	9.743	0.525	0.525	0.000	0.000	0.000	0.000
26	B	289	GLY	0	0.033	0.010	6.619	0.138	0.138	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.075	0.019	7.468	-0.023	-0.023	0.000	0.000	0.000	0.000
28	B	291	ILE	0	-0.010	0.008	8.806	0.144	0.144	0.000	0.000	0.000	0.000
29	B	292	ALA	0	-0.002	-0.011	8.520	0.089	0.089	0.000	0.000	0.000	0.000
30	B	293	GLN	0	0.023	0.011	5.039	0.064	0.064	0.000	0.000	0.000	0.000
31	B	294	LYS	1	1.004	1.010	8.990	0.635	0.635	0.000	0.000	0.000	0.000
32	B	295	ILE	0	-0.037	-0.005	12.491	0.081	0.081	0.000	0.000	0.000	0.000
33	B	296	VAL	0	-0.029	-0.019	9.636	0.054	0.054	0.000	0.000	0.000	0.000
34	B	297	GLU	-1	-0.872	-0.915	12.179	-0.355	-0.355	0.000	0.000	0.000	0.000
35	B	298	ILE	0	0.000	0.001	13.608	0.059	0.059	0.000	0.000	0.000	0.000
36	B	299	ALA	0	0.002	-0.008	15.798	0.042	0.042	0.000	0.000	0.000	0.000
37	B	300	GLU	-1	-0.920	-0.963	12.065	-0.305	-0.305	0.000	0.000	0.000	0.000
38	B	301	ASN	0	-0.023	-0.002	16.483	0.039	0.039	0.000	0.000	0.000	0.000
39	B	302	TYR	0	-0.078	-0.051	18.724	0.030	0.030	0.000	0.000	0.000	0.000
40	B	303	SER	0	-0.067	-0.034	19.958	0.024	0.024	0.000	0.000	0.000	0.000
41	B	304	ILE	0	-0.078	-0.028	19.059	0.018	0.018	0.000	0.000	0.000	0.000
42	B	305	PRO	0	-0.056	-0.034	18.056	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	306	VAL	0	0.073	0.047	12.438	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	307	VAL	0	-0.016	-0.011	15.019	0.029	0.029	0.000	0.000	0.000	0.000
45	B	308	ARG	1	0.971	0.982	6.051	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	309	LYS	1	0.988	0.986	12.450	0.126	0.126	0.000	0.000	0.000	0.000
47	B	310	PRO	0	0.040	0.006	9.744	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	311	GLU	-1	-0.847	-0.919	11.841	-0.066	-0.066	0.000	0.000	0.000	0.000
49	B	312	LEU	0	-0.027	-0.001	14.951	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.023	0.007	11.979	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	314	ARG	1	0.960	0.974	12.533	0.176	0.176	0.000	0.000	0.000	0.000
52	B	315	ALA	0	-0.015	-0.010	13.872	0.000	0.000	0.000	0.000	0.000	0.000
53	B	316	LEU	0	-0.017	-0.011	16.781	0.012	0.012	0.000	0.000	0.000	0.000
54	B	317	TYR	0	-0.052	-0.016	12.940	0.014	0.014	0.000	0.000	0.000	0.000
55	B	318	PRO	0	-0.074	-0.052	16.569	0.000	0.000	0.000	0.000	0.000	0.000
56	B	319	ALA	0	-0.014	0.009	19.256	0.017	0.017	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.016	0.029	20.413	0.018	0.018	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.887	-0.969	21.514	-0.194	-0.194	0.000	0.000	0.000	0.000
59	B	322	VAL	0	-0.026	-0.021	20.687	0.005	0.005	0.000	0.000	0.000	0.000
60	B	323	GLY	0	0.004	0.011	23.258	0.010	0.010	0.000	0.000	0.000	0.000
61	B	324	LYS	1	0.896	0.948	25.766	0.153	0.153	0.000	0.000	0.000	0.000
62	B	325	GLU	-1	-0.950	-0.968	25.877	-0.121	-0.121	0.000	0.000	0.000	0.000
63	B	326	ILE	0	-0.050	-0.015	23.194	0.000	0.000	0.000	0.000	0.000	0.000
64	B	327	SER	0	0.061	0.007	25.863	0.009	0.009	0.000	0.000	0.000	0.000
65	B	328	PRO	0	0.081	-0.003	27.485	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	329	LYS	1	0.956	1.001	24.750	0.094	0.094	0.000	0.000	0.000	0.000
67	B	330	PHE	0	-0.036	-0.045	21.141	0.005	0.005	0.000	0.000	0.000	0.000
68	B	331	TYR	0	0.037	0.058	25.053	0.001	0.001	0.000	0.000	0.000	0.000
69	B	332	LYS	1	0.954	0.975	24.823	0.071	0.071	0.000	0.000	0.000	0.000
70	B	333	ALA	0	0.053	0.029	21.410	0.004	0.004	0.000	0.000	0.000	0.000
71	B	334	VAL	0	-0.004	0.007	21.441	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	335	ALA	0	0.055	0.030	23.025	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	336	GLU	-1	-0.908	-0.948	23.858	-0.057	-0.057	0.000	0.000	0.000	0.000
74	B	337	ILE	0	-0.051	-0.025	19.048	0.004	0.004	0.000	0.000	0.000	0.000
75	B	338	ILE	0	-0.022	-0.007	22.120	0.002	0.002	0.000	0.000	0.000	0.000
76	B	339	ALA	0	0.062	0.031	24.271	0.004	0.004	0.000	0.000	0.000	0.000
77	B	340	TYR	0	-0.041	-0.015	22.041	0.005	0.005	0.000	0.000	0.000	0.000
78	B	341	VAL	0	-0.006	-0.022	20.652	0.004	0.004	0.000	0.000	0.000	0.000
79	B	342	MET	0	0.014	-0.004	23.168	0.004	0.004	0.000	0.000	0.000	0.000
80	B	343	PHE	0	-0.034	-0.001	26.811	0.007	0.007	0.000	0.000	0.000	0.000
81	B	344	LYS	1	0.892	0.947	20.131	0.074	0.074	0.000	0.000	0.000	0.000
82	B	345	LYS	1	0.977	0.982	25.518	0.097	0.097	0.000	0.000	0.000	0.000
83	B	346	LYS	1	0.937	0.979	27.013	0.052	0.052	0.000	0.000	0.000	0.000
84	B	347	LYS	1	0.948	0.972	29.053	0.031	0.031	0.000	0.000	0.000	0.000
85	B	348	VAL	0	0.053	0.045	26.924	-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)