FMO DATABASE

FMODB ID: K3V33

Calculation Name: 3BHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BHP

Chain ID: A

ChEMBL ID:

UniProt ID: O31818

Base Structure: X-ray

Registration Date: 2023-03-14

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-242175.011674
FMO2-HF: Nuclear repulsion	221582.378228
FMO2-HF: Total energy	-20592.633445
FMO2-MP2: Total energy	-20652.223825

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.
-17.881	-13.552	9.299	-4.48	-9.146	-0.013

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 : -0.013 / 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

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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	SER	0	0.044	0.014	2.821	-4.194	-1.832	0.391	-1.326	-1.426	-0.003
4	A	4	ASN	0	0.074	0.018	4.097	-0.679	-0.421	0.000	-0.035	-0.223	0.000
5	A	5	ALA	0	0.041	0.032	5.550	0.325	0.325	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.861	0.915	7.448	0.508	0.508	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.001	0.003	2.562	-0.359	0.095	1.054	-0.231	-1.276	0.000
8	A	8	ALA	0	0.004	0.003	6.854	0.276	0.276	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.808	0.862	9.794	0.405	0.405	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.002	-0.004	7.773	0.138	0.138	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.017	0.004	8.172	0.216	0.216	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.880	-0.922	11.873	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.009	14.471	0.064	0.064	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.025	-0.015	13.690	0.052	0.052	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.008	-0.002	15.613	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.874	0.910	17.717	0.155	0.155	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.036	-0.015	18.549	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.920	0.962	19.133	0.076	0.076	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.022	-0.010	21.075	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.000	0.010	23.462	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.010	-0.010	23.259	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.102	-0.031	18.752	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.049	0.002	22.574	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.777	-0.885	23.087	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.863	-0.937	22.619	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.728	-0.833	19.674	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.815	0.900	18.461	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	0.004	18.194	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.831	-0.892	15.457	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.022	0.002	13.296	0.048	0.048	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.019	0.001	13.238	0.090	0.090	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.952	0.982	13.402	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.020	0.014	10.269	0.165	0.165	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.938	0.962	8.615	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.017	0.006	8.986	0.455	0.455	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.878	-0.917	7.730	0.549	0.549	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.006	3.802	0.994	1.531	0.005	-0.093	-0.448	0.000
38	A	38	LEU	0	0.021	0.002	4.454	1.792	1.940	-0.001	-0.012	-0.135	0.000
39	A	39	LYS	1	0.910	0.964	7.105	-1.140	-1.140	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.022	0.017	2.899	-2.263	-1.576	1.240	-0.853	-1.075	0.013
41	A	41	PHE	0	0.051	0.024	2.869	-2.151	-2.572	1.716	0.641	-1.936	-0.005
42	A	42	ARG	1	0.959	0.970	4.272	-2.964	-2.882	-0.001	-0.012	-0.069	0.000
43	A	43	SER	0	-0.045	-0.023	4.665	-0.959	-0.910	-0.001	-0.009	-0.039	0.000
44	A	44	SER	0	-0.005	-0.013	2.013	-6.939	-6.869	4.897	-2.485	-2.482	-0.018
45	A	45	MET	0	0.002	0.010	4.428	-0.292	-0.189	-0.001	-0.065	-0.037	0.000
46	A	46	LYS	1	0.922	0.975	7.769	-1.038	-1.038	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.033	-0.035	6.776	-0.230	-0.230	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.006	0.002	7.781	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.024	0.012	10.441	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.867	0.947	12.786	-0.324	-0.324	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.032	0.009	14.747	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.014	0.030	16.463	0.022	0.022	0.000	0.000	0.000	0.000

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