FMO DATABASE

FMODB ID: 39N5L

Calculation Name: 2BSE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q71AW2

Base Structure: X-ray

Registration Date: 2023-06-21

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-797055.689736
FMO2-HF: Nuclear repulsion	756540.875725
FMO2-HF: Total energy	-40514.814011
FMO2-MP2: Total energy	-40635.703323

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:158:SER)

Summations of interaction energy for fragment #1(A:158:SER)

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.
-1.403	0.036	-0.01	-0.528	-0.9	0.002

Interaction energy analysis for fragmet #1(A:158:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

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	160	ASP	-1	-0.890	-0.934	3.865	-2.383	-0.981	-0.009	-0.523	-0.870	0.002
4	A	161	VAL	0	-0.044	-0.037	4.773	1.023	1.060	-0.001	-0.005	-0.030	0.000
5	A	162	PRO	0	0.006	0.004	8.258	0.126	0.126	0.000	0.000	0.000	0.000
6	A	163	VAL	0	0.000	-0.011	9.737	0.162	0.162	0.000	0.000	0.000	0.000
7	A	164	GLN	0	-0.003	0.004	12.465	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	165	THR	0	-0.011	-0.012	16.130	0.042	0.042	0.000	0.000	0.000	0.000
9	A	166	LEU	0	-0.011	0.008	18.233	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.013	-0.012	21.990	0.024	0.024	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.007	0.010	24.745	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	169	GLU	-1	-0.771	-0.878	27.880	0.056	0.056	0.000	0.000	0.000	0.000
13	A	170	ALA	0	0.036	0.015	30.526	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	171	GLY	0	0.042	0.032	32.204	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	172	ASN	0	-0.021	-0.019	35.407	0.006	0.006	0.000	0.000	0.000	0.000
16	A	173	GLY	0	0.077	0.050	35.976	0.002	0.002	0.000	0.000	0.000	0.000
17	A	174	LEU	0	-0.055	-0.020	30.648	0.005	0.005	0.000	0.000	0.000	0.000
18	A	175	GLN	0	-0.047	-0.041	27.326	0.003	0.003	0.000	0.000	0.000	0.000
19	A	176	LEU	0	-0.007	-0.002	25.501	0.013	0.013	0.000	0.000	0.000	0.000
20	A	177	GLN	0	0.025	0.025	18.147	0.014	0.014	0.000	0.000	0.000	0.000
21	A	178	LEU	0	0.007	0.003	20.433	0.026	0.026	0.000	0.000	0.000	0.000
22	A	179	THR	0	-0.017	-0.017	14.018	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	180	LYS	1	0.821	0.911	15.596	0.074	0.074	0.000	0.000	0.000	0.000
24	A	181	LYS	1	0.972	0.980	7.609	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	182	ASN	0	0.049	0.019	11.004	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	183	ASN	0	-0.017	-0.003	12.369	0.050	0.050	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.815	-0.903	15.486	0.128	0.128	0.000	0.000	0.000	0.000
28	A	185	LEU	0	0.029	0.040	13.020	0.010	0.010	0.000	0.000	0.000	0.000
29	A	186	VAL	0	-0.013	-0.010	15.420	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	187	ILE	0	-0.006	-0.010	14.381	0.032	0.032	0.000	0.000	0.000	0.000
31	A	188	VAL	0	-0.005	-0.003	18.176	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	189	ARG	1	0.900	0.940	18.154	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	190	PHE	0	0.016	0.011	22.584	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	191	PHE	0	0.002	-0.014	22.720	0.010	0.010	0.000	0.000	0.000	0.000
35	A	192	GLY	0	0.072	0.049	28.233	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	193	SER	0	-0.082	-0.061	31.770	0.006	0.006	0.000	0.000	0.000	0.000
37	A	194	VAL	0	-0.008	0.033	34.939	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	195	SER	0	0.024	0.001	36.633	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	196	ASN	0	-0.025	-0.034	40.460	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	197	ILE	0	0.006	0.020	38.406	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	198	GLN	0	-0.010	-0.005	41.687	0.002	0.002	0.000	0.000	0.000	0.000
42	A	199	LYS	1	0.966	0.983	40.525	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	200	GLY	0	0.031	0.000	39.829	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	201	TRP	0	-0.045	-0.014	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	202	ASN	0	-0.026	-0.018	36.674	0.004	0.004	0.000	0.000	0.000	0.000
46	A	203	MET	0	-0.023	0.000	34.426	0.000	0.000	0.000	0.000	0.000	0.000
47	A	204	SER	0	-0.027	-0.017	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	205	GLY	0	0.013	-0.001	35.536	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	206	THR	0	-0.066	-0.026	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	207	TRP	0	-0.012	-0.003	31.746	0.006	0.006	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.039	0.023	25.664	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	209	ASP	-1	-0.825	-0.909	25.688	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	210	ARG	1	0.967	0.967	26.068	0.027	0.027	0.000	0.000	0.000	0.000
54	A	211	PRO	0	-0.001	-0.006	21.935	0.005	0.005	0.000	0.000	0.000	0.000
55	A	212	PHE	0	0.033	0.019	18.856	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	213	ARG	1	0.827	0.940	23.005	0.001	0.001	0.000	0.000	0.000	0.000
57	A	214	PRO	0	0.017	0.024	24.548	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	215	ALA	0	0.002	-0.004	25.574	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	216	ALA	0	-0.007	-0.008	27.630	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.003	0.003	28.177	0.006	0.006	0.000	0.000	0.000	0.000
61	A	218	GLN	0	-0.033	-0.019	25.037	0.024	0.024	0.000	0.000	0.000	0.000
62	A	219	SER	0	-0.006	-0.011	27.972	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	220	LEU	0	-0.077	-0.035	24.376	0.018	0.018	0.000	0.000	0.000	0.000
64	A	221	VAL	0	0.023	0.001	27.827	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	222	GLY	0	0.018	0.017	27.441	0.013	0.013	0.000	0.000	0.000	0.000
66	A	223	HIS	0	-0.049	-0.026	29.395	0.000	0.000	0.000	0.000	0.000	0.000
67	A	224	PHE	0	-0.004	-0.005	31.285	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	225	ALA	0	0.024	0.000	31.597	0.002	0.002	0.000	0.000	0.000	0.000
69	A	226	GLY	0	-0.016	-0.012	33.093	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	227	ARG	1	0.903	0.959	35.285	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	228	ASP	-1	-0.812	-0.900	35.247	0.103	0.103	0.000	0.000	0.000	0.000
72	A	229	THR	0	-0.052	-0.012	36.029	0.002	0.002	0.000	0.000	0.000	0.000
73	A	230	SER	0	-0.024	-0.032	32.269	0.005	0.005	0.000	0.000	0.000	0.000
74	A	231	PHE	0	-0.058	-0.029	30.282	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	232	HIS	0	0.034	0.009	31.338	0.015	0.015	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.004	0.004	28.463	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	234	ASP	-1	-0.747	-0.842	30.474	0.102	0.102	0.000	0.000	0.000	0.000
78	A	235	ILE	0	-0.017	-0.012	25.578	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	236	ASN	0	0.008	-0.014	29.387	0.008	0.008	0.000	0.000	0.000	0.000
80	A	237	PRO	0	0.039	0.020	29.567	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	238	ASN	0	0.018	0.028	30.657	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	239	GLY	0	-0.012	-0.018	29.976	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	240	SER	0	-0.037	-0.020	31.037	0.003	0.003	0.000	0.000	0.000	0.000
84	A	241	ILE	0	0.038	0.005	30.004	0.006	0.006	0.000	0.000	0.000	0.000
85	A	242	THR	0	0.008	0.023	33.177	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	243	TRP	0	0.010	-0.012	33.774	0.010	0.010	0.000	0.000	0.000	0.000
87	A	244	TRP	0	-0.040	-0.031	34.708	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	245	GLY	0	0.034	0.018	36.861	0.005	0.005	0.000	0.000	0.000	0.000
89	A	246	ALA	0	-0.019	-0.005	37.490	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	247	ASN	0	0.002	-0.005	40.657	0.002	0.002	0.000	0.000	0.000	0.000
91	A	248	ILE	0	-0.026	0.007	39.134	0.002	0.002	0.000	0.000	0.000	0.000
92	A	249	ASP	-1	-0.801	-0.885	42.648	0.048	0.048	0.000	0.000	0.000	0.000
93	A	250	LYS	1	0.954	0.965	43.903	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.049	-0.034	42.594	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	252	PRO	0	-0.011	-0.004	39.006	0.003	0.003	0.000	0.000	0.000	0.000
96	A	253	ILE	0	-0.019	-0.005	36.757	0.002	0.002	0.000	0.000	0.000	0.000
97	A	254	ALA	0	0.012	0.000	33.118	0.002	0.002	0.000	0.000	0.000	0.000
98	A	255	THR	0	-0.014	0.011	31.194	0.005	0.005	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.812	0.894	27.153	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	257	GLY	0	0.068	0.033	25.385	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	258	ASN	0	-0.013	-0.014	19.247	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	259	GLY	0	0.062	0.038	21.932	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	260	SER	0	-0.039	-0.022	18.628	0.015	0.015	0.000	0.000	0.000	0.000
104	A	261	TYR	0	-0.023	-0.020	20.019	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	262	PHE	0	0.036	0.021	15.931	0.021	0.021	0.000	0.000	0.000	0.000
106	A	263	ILE	0	-0.031	-0.014	20.067	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.865	0.924	17.499	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:158:SER)