FMO DATABASE

FMODB ID: 4JZ1N

Calculation Name: 4BPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BPF

Chain ID: A

ChEMBL ID:

UniProt ID: P39579

Base Structure: X-ray

Registration Date: 2023-09-23

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-623346.123538
FMO2-HF: Nuclear repulsion	588212.086202
FMO2-HF: Total energy	-35134.037335
FMO2-MP2: Total energy	-35237.381034

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:1:MET)

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

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.
-9.4	-5.7	13.23	-6.46	-10.469	-0.044

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.005

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	3	PHE	0	0.052	0.008	3.396	-0.640	1.599	0.001	-0.880	-1.359	0.003
4	A	4	LYS	1	0.903	0.965	4.487	2.240	2.463	-0.001	-0.020	-0.202	0.000
5	A	5	GLN	0	0.004	-0.012	6.386	0.661	0.661	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.824	-0.899	2.372	-8.140	-4.362	2.543	-2.694	-3.627	-0.037
7	A	7	VAL	0	-0.018	-0.002	5.787	0.786	0.786	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.023	-0.016	8.354	0.308	0.308	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.900	-0.936	8.376	-0.148	-0.148	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.022	0.004	8.276	0.192	0.192	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.018	-0.012	10.914	0.083	0.083	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.016	0.001	13.393	0.066	0.066	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.990	-0.985	13.091	0.292	0.292	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.037	-0.021	14.947	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.096	-0.056	17.213	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.089	-0.031	18.364	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.847	-0.924	18.761	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.816	-0.911	15.598	-0.326	-0.326	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.007	0.009	17.924	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.015	15.251	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.737	0.853	11.773	0.382	0.382	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.003	-0.992	15.912	-0.316	-0.316	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.062	-0.027	19.138	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.016	0.010	16.183	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.894	-0.946	17.985	-0.597	-0.597	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.005	0.005	20.352	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.803	-0.907	21.737	-0.349	-0.349	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.003	0.001	18.084	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.015	-0.025	21.289	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.990	-0.982	25.550	-0.185	-0.185	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.959	-0.987	25.443	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.069	-0.032	26.987	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.007	0.010	21.439	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.021	0.017	19.073	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.767	-0.871	22.814	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.065	-0.035	23.916	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.041	-0.038	23.572	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.101	0.048	21.016	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.012	-0.018	19.367	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.057	-0.033	18.680	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.926	-0.964	17.611	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.050	0.032	13.576	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.046	-0.022	13.829	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	0.005	13.866	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.052	0.027	12.609	0.095	0.095	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.025	-0.019	9.077	0.113	0.113	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.919	-0.971	8.957	0.162	0.162	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.085	-0.064	9.605	0.165	0.165	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.836	0.909	2.535	-4.956	-8.680	10.555	-2.691	-4.140	-0.009
50	A	50	PHE	0	-0.075	-0.047	3.145	0.422	1.606	0.132	-0.175	-1.141	-0.001
51	A	51	ASP	-1	-0.851	-0.918	5.605	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.047	-0.022	6.422	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.018	0.031	9.907	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.015	-0.010	13.203	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.015	-0.006	15.752	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.066	0.024	19.456	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.045	-0.029	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.888	-0.925	19.289	-0.289	-0.289	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.009	0.009	17.471	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.868	-0.945	20.549	-0.227	-0.227	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.844	0.933	22.234	0.149	0.149	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.889	-0.938	24.059	-0.239	-0.239	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.074	-0.028	20.275	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.059	-0.043	14.265	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.036	0.014	19.627	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.032	0.036	19.593	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.023	0.014	15.385	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.026	-0.030	14.614	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.026	-0.020	15.352	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.032	0.029	13.051	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.019	-0.012	10.159	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.076	-0.024	11.552	-0.259	-0.259	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.035	0.016	13.543	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.018	0.008	9.650	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.103	-0.067	9.498	-0.342	-0.342	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.934	-0.962	10.511	-0.664	-0.664	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.027	-0.023	12.918	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.854	0.962	5.672	2.612	2.612	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.927	0.954	9.196	0.488	0.488	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.025	-0.014	11.790	0.087	0.087	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.805	0.880	12.927	0.451	0.451	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.063	-0.010	7.062	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.051	-0.021	10.271	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.061	0.028	9.982	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.034	-0.008	11.967	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.050	-0.021	15.040	0.053	0.053	0.000	0.000	0.000	0.000

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