FMO DATABASE

FMODB ID: KG543

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

Total energy (hartree)

FMO2-HF: Electronic energy	-622684.433837
FMO2-HF: Nuclear repulsion	587550.489983
FMO2-HF: Total energy	-35133.943854
FMO2-MP2: Total energy	-35237.304768

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.
-7.883	-4.706	13.522	-6.268	-10.432	-0.043

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 : -0.015 / 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	0.071	0.017	3.299	-0.893	1.305	0.007	-0.835	-1.370	0.003
4	A	4	LYS	1	0.955	0.989	4.477	2.062	2.278	-0.001	-0.018	-0.197	0.000
5	A	5	GLN	0	0.003	-0.014	6.386	0.668	0.668	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.832	-0.901	2.426	-7.047	-3.197	2.024	-2.494	-3.380	-0.033
7	A	7	VAL	0	-0.025	-0.008	5.658	0.781	0.781	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.031	-0.021	8.215	0.315	0.315	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.874	-0.925	8.342	-0.109	-0.109	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.008	0.002	8.334	0.198	0.198	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	-0.006	10.947	0.076	0.076	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.023	0.002	13.384	0.058	0.058	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.989	-0.986	13.154	0.316	0.316	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.047	-0.027	14.844	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.097	-0.058	17.062	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.078	-0.024	18.263	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.826	-0.920	18.588	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.830	-0.912	15.597	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.001	0.007	18.031	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.019	15.335	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.742	0.853	11.820	0.358	0.358	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.014	-0.998	16.117	-0.298	-0.298	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.068	-0.029	19.468	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.021	0.012	16.524	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.900	-0.948	18.343	-0.554	-0.554	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.005	0.005	20.495	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.792	-0.902	21.848	-0.335	-0.335	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.001	-0.001	18.162	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.022	-0.029	21.254	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.970	-0.981	25.459	-0.185	-0.185	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.956	-0.977	25.547	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.090	-0.036	27.151	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.002	0.001	21.487	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.009	0.015	18.841	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.783	-0.889	22.706	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.062	-0.029	23.222	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.036	-0.035	23.086	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.106	0.057	20.965	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.026	-0.028	19.047	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.059	-0.032	18.216	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.918	-0.956	17.336	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.036	0.023	13.162	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.052	-0.037	13.524	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	0.008	13.773	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.053	0.033	12.097	0.091	0.091	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.035	-0.022	8.890	0.114	0.114	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.911	-0.958	8.644	0.108	0.108	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.085	-0.065	9.457	0.151	0.151	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.830	0.909	2.570	-4.735	-9.015	11.355	-2.752	-4.323	-0.012
50	A	50	PHE	0	-0.065	-0.050	2.987	0.265	1.442	0.138	-0.169	-1.147	-0.001
51	A	51	ASP	-1	-0.883	-0.930	5.322	-0.184	-0.168	-0.001	0.000	-0.015	0.000
52	A	52	ILE	0	-0.091	-0.039	6.407	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.013	0.016	9.626	0.062	0.062	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.018	-0.006	13.050	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.018	-0.002	15.651	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.071	0.023	19.237	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.041	-0.028	21.364	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.911	-0.936	18.774	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.016	0.008	17.321	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.852	-0.931	20.555	-0.224	-0.224	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.883	0.936	22.046	0.139	0.139	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.888	-0.934	23.797	-0.229	-0.229	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.074	-0.027	19.921	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.058	-0.042	13.890	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.021	-0.005	19.422	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.051	0.050	19.703	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.023	0.017	15.453	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.039	-0.041	14.830	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.031	-0.019	15.616	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.026	0.023	12.942	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.018	-0.011	10.202	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.041	-0.016	11.622	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.024	0.021	13.968	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.028	0.010	9.482	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.125	-0.084	9.438	-0.253	-0.253	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.969	-0.977	10.478	-0.653	-0.653	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.031	-0.013	12.580	0.078	0.078	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.871	0.966	5.471	2.848	2.848	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.946	0.964	8.977	0.511	0.511	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.034	-0.021	11.254	0.097	0.097	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.815	0.884	12.628	0.474	0.474	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.063	-0.001	7.195	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.021	-0.003	10.310	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.067	0.021	10.049	0.033	0.033	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.036	-0.009	11.921	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.030	-0.012	14.985	0.049	0.049	0.000	0.000	0.000	0.000

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