FMO DATABASE

FMODB ID: JLMZ9

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	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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-795329.608298
FMO2-HF: Nuclear repulsion	754814.908783
FMO2-HF: Total energy	-40514.699515
FMO2-MP2: Total energy	-40635.55263

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.
-2.442	-0.651	-0.015	-0.793	-0.983	0.001

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 : -0.007 / q_NPA : -0.016

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	-0.918	-0.948	3.602	-3.557	-1.800	-0.014	-0.790	-0.953	0.001
4	A	161	VAL	0	-0.037	-0.023	5.159	1.038	1.072	-0.001	-0.003	-0.030	0.000
5	A	162	PRO	0	0.030	0.011	8.271	0.046	0.046	0.000	0.000	0.000	0.000
6	A	163	VAL	0	-0.001	-0.008	9.697	0.171	0.171	0.000	0.000	0.000	0.000
7	A	164	GLN	0	0.016	0.012	12.457	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	165	THR	0	-0.027	-0.032	16.168	0.038	0.038	0.000	0.000	0.000	0.000
9	A	166	LEU	0	0.009	0.016	18.353	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.021	-0.004	21.992	0.025	0.025	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.002	0.001	24.659	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	169	GLU	-1	-0.796	-0.887	27.715	0.036	0.036	0.000	0.000	0.000	0.000
13	A	170	ALA	0	0.031	0.011	30.322	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	171	GLY	0	0.052	0.035	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	172	ASN	0	-0.036	-0.035	35.126	0.005	0.005	0.000	0.000	0.000	0.000
16	A	173	GLY	0	0.054	0.023	35.449	0.003	0.003	0.000	0.000	0.000	0.000
17	A	174	LEU	0	-0.065	-0.019	30.250	0.003	0.003	0.000	0.000	0.000	0.000
18	A	175	GLN	0	-0.018	-0.026	26.930	0.003	0.003	0.000	0.000	0.000	0.000
19	A	176	LEU	0	-0.005	-0.004	25.274	0.015	0.015	0.000	0.000	0.000	0.000
20	A	177	GLN	0	0.029	0.015	18.246	0.015	0.015	0.000	0.000	0.000	0.000
21	A	178	LEU	0	0.018	0.016	20.202	0.030	0.030	0.000	0.000	0.000	0.000
22	A	179	THR	0	-0.018	-0.011	13.796	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	180	LYS	1	0.819	0.917	15.718	0.118	0.118	0.000	0.000	0.000	0.000
24	A	181	LYS	1	0.977	0.989	8.189	-0.300	-0.300	0.000	0.000	0.000	0.000
25	A	182	ASN	0	0.040	0.009	10.644	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	183	ASN	0	-0.021	-0.022	12.346	0.069	0.069	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.815	-0.905	15.328	0.135	0.135	0.000	0.000	0.000	0.000
28	A	185	LEU	0	0.019	0.033	12.971	0.008	0.008	0.000	0.000	0.000	0.000
29	A	186	VAL	0	-0.009	-0.010	15.254	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	187	ILE	0	-0.021	-0.013	14.257	0.032	0.032	0.000	0.000	0.000	0.000
31	A	188	VAL	0	-0.008	-0.008	17.945	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	189	ARG	1	0.901	0.948	18.031	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	190	PHE	0	0.005	0.011	22.289	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	191	PHE	0	-0.014	-0.022	22.511	0.010	0.010	0.000	0.000	0.000	0.000
35	A	192	GLY	0	0.072	0.054	27.988	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	193	SER	0	-0.043	-0.049	31.566	0.007	0.007	0.000	0.000	0.000	0.000
37	A	194	VAL	0	-0.001	0.042	34.676	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	195	SER	0	0.030	0.003	36.378	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	196	ASN	0	-0.031	-0.030	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	197	ILE	0	-0.009	0.015	38.004	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	198	GLN	0	-0.008	-0.001	41.375	0.004	0.004	0.000	0.000	0.000	0.000
42	A	199	LYS	1	0.977	0.976	40.552	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	200	GLY	0	0.029	-0.001	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	201	TRP	0	-0.052	-0.012	40.376	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	202	ASN	0	-0.023	-0.019	36.821	0.004	0.004	0.000	0.000	0.000	0.000
46	A	203	MET	0	-0.027	0.000	34.059	0.001	0.001	0.000	0.000	0.000	0.000
47	A	204	SER	0	-0.028	-0.016	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	205	GLY	0	0.021	0.009	35.014	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	206	THR	0	-0.072	-0.028	31.032	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	207	TRP	0	-0.031	-0.012	31.849	0.007	0.007	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.039	0.018	25.459	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	209	ASP	-1	-0.832	-0.912	25.503	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	210	ARG	1	0.968	0.963	26.041	0.038	0.038	0.000	0.000	0.000	0.000
54	A	211	PRO	0	0.010	0.002	21.866	0.006	0.006	0.000	0.000	0.000	0.000
55	A	212	PHE	0	0.045	0.020	18.795	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	213	ARG	1	0.816	0.937	22.740	0.016	0.016	0.000	0.000	0.000	0.000
57	A	214	PRO	0	0.019	0.026	24.424	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	215	ALA	0	0.019	0.011	25.354	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	216	ALA	0	-0.009	-0.018	27.170	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.012	0.003	27.808	0.006	0.006	0.000	0.000	0.000	0.000
61	A	218	GLN	0	-0.031	-0.016	24.813	0.027	0.027	0.000	0.000	0.000	0.000
62	A	219	SER	0	-0.015	-0.019	27.779	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	220	LEU	0	-0.077	-0.033	23.843	0.018	0.018	0.000	0.000	0.000	0.000
64	A	221	VAL	0	0.027	0.001	27.056	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	222	GLY	0	0.001	0.003	26.938	0.013	0.013	0.000	0.000	0.000	0.000
66	A	223	HIS	0	-0.066	-0.047	28.979	0.003	0.003	0.000	0.000	0.000	0.000
67	A	224	PHE	0	-0.013	-0.008	30.877	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	225	ALA	0	0.017	0.001	31.691	0.004	0.004	0.000	0.000	0.000	0.000
69	A	226	GLY	0	-0.014	-0.011	33.080	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	227	ARG	1	0.930	0.972	35.139	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	228	ASP	-1	-0.835	-0.913	35.122	0.105	0.105	0.000	0.000	0.000	0.000
72	A	229	THR	0	-0.032	0.003	36.306	0.001	0.001	0.000	0.000	0.000	0.000
73	A	230	SER	0	-0.016	-0.030	32.082	0.005	0.005	0.000	0.000	0.000	0.000
74	A	231	PHE	0	-0.051	-0.025	30.002	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	232	HIS	0	0.031	0.017	30.926	0.016	0.016	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.010	0.006	27.985	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	234	ASP	-1	-0.740	-0.858	30.123	0.102	0.102	0.000	0.000	0.000	0.000
78	A	235	ILE	0	-0.028	-0.005	25.465	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	236	ASN	0	-0.011	-0.023	29.287	0.009	0.009	0.000	0.000	0.000	0.000
80	A	237	PRO	0	0.041	0.027	29.288	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	238	ASN	0	0.017	0.021	30.315	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	239	GLY	0	-0.016	-0.018	29.870	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	240	SER	0	-0.022	-0.010	30.925	0.003	0.003	0.000	0.000	0.000	0.000
84	A	241	ILE	0	0.033	0.007	29.455	0.006	0.006	0.000	0.000	0.000	0.000
85	A	242	THR	0	0.010	0.008	32.698	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	243	TRP	0	0.004	-0.004	33.423	0.010	0.010	0.000	0.000	0.000	0.000
87	A	244	TRP	0	-0.019	-0.006	34.563	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	245	GLY	0	0.027	0.023	36.626	0.006	0.006	0.000	0.000	0.000	0.000
89	A	246	ALA	0	-0.019	-0.011	37.276	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	247	ASN	0	0.011	-0.004	40.455	0.001	0.001	0.000	0.000	0.000	0.000
91	A	248	ILE	0	-0.005	0.017	38.733	0.001	0.001	0.000	0.000	0.000	0.000
92	A	249	ASP	-1	-0.841	-0.925	42.256	0.044	0.044	0.000	0.000	0.000	0.000
93	A	250	LYS	1	0.968	0.967	43.534	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.045	-0.010	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	252	PRO	0	-0.003	-0.002	38.844	0.003	0.003	0.000	0.000	0.000	0.000
96	A	253	ILE	0	-0.022	-0.001	36.441	0.002	0.002	0.000	0.000	0.000	0.000
97	A	254	ALA	0	-0.011	-0.004	32.842	0.001	0.001	0.000	0.000	0.000	0.000
98	A	255	THR	0	0.001	0.005	30.844	0.004	0.004	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.835	0.909	26.674	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	257	GLY	0	0.074	0.034	25.144	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	258	ASN	0	0.005	-0.003	18.561	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	259	GLY	0	0.060	0.039	21.811	0.007	0.007	0.000	0.000	0.000	0.000
103	A	260	SER	0	-0.039	-0.017	18.177	0.005	0.005	0.000	0.000	0.000	0.000
104	A	261	TYR	0	-0.017	-0.025	19.736	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	262	PHE	0	0.038	0.021	16.004	0.013	0.013	0.000	0.000	0.000	0.000
106	A	263	ILE	0	-0.041	-0.010	19.615	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.858	0.926	16.969	-0.001	-0.001	0.000	0.000	0.000	0.000

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