FMO DATABASE

FMODB ID: 5J8NZ

Calculation Name: 3BAT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BAT

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-370830.406239
FMO2-HF: Nuclear repulsion	337870.219689
FMO2-HF: Total energy	-32960.186551
FMO2-MP2: Total energy	-33054.307976

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:843:GLU)

Summations of interaction energy for fragment #1(A:843:GLU)

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.
-34.357	-30.076	0.036	-1.889	-2.428	0.003

Interaction energy analysis for fragmet #1(A:843:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.980

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	845	GLU	-1	-0.933	-0.953	2.828	19.983	23.742	0.037	-1.831	-1.965	0.003
4	A	846	MET	0	-0.005	-0.021	3.807	-3.047	-2.656	0.000	-0.045	-0.346	0.000
5	A	847	LYS	1	0.873	0.932	4.696	-42.732	-42.601	-0.001	-0.013	-0.117	0.000
6	A	848	GLU	-1	-0.797	-0.876	7.831	18.916	18.916	0.000	0.000	0.000	0.000
7	A	849	GLN	0	0.046	0.023	9.031	-1.817	-1.817	0.000	0.000	0.000	0.000
8	A	850	LEU	0	0.020	-0.008	8.370	-1.624	-1.624	0.000	0.000	0.000	0.000
9	A	851	LYS	1	0.863	0.923	10.135	-25.155	-25.155	0.000	0.000	0.000	0.000
10	A	852	GLN	0	-0.046	-0.026	13.342	-1.941	-1.941	0.000	0.000	0.000	0.000
11	A	853	MET	0	-0.036	-0.016	14.263	-0.821	-0.821	0.000	0.000	0.000	0.000
12	A	854	ASP	-1	-0.827	-0.894	15.161	16.684	16.684	0.000	0.000	0.000	0.000
13	A	855	LYS	1	0.891	0.939	17.557	-13.560	-13.560	0.000	0.000	0.000	0.000
14	A	856	MET	0	-0.007	-0.013	19.164	-0.711	-0.711	0.000	0.000	0.000	0.000
15	A	857	LYS	1	0.858	0.928	16.396	-16.658	-16.658	0.000	0.000	0.000	0.000
16	A	858	GLU	-1	-0.901	-0.940	21.251	12.599	12.599	0.000	0.000	0.000	0.000
17	A	859	ASP	-1	-0.823	-0.916	23.599	11.378	11.378	0.000	0.000	0.000	0.000
18	A	860	LEU	0	0.006	0.025	24.898	-0.493	-0.493	0.000	0.000	0.000	0.000
19	A	861	ALA	0	0.042	0.013	26.287	-0.442	-0.442	0.000	0.000	0.000	0.000
20	A	862	LYS	1	0.773	0.878	24.628	-12.159	-12.159	0.000	0.000	0.000	0.000
21	A	863	THR	0	0.014	-0.005	28.996	-0.387	-0.387	0.000	0.000	0.000	0.000
22	A	864	GLU	-1	-0.861	-0.918	30.015	8.921	8.921	0.000	0.000	0.000	0.000
23	A	865	ARG	1	0.875	0.942	28.584	-10.252	-10.252	0.000	0.000	0.000	0.000
24	A	866	ILE	0	0.040	0.026	33.369	-0.219	-0.219	0.000	0.000	0.000	0.000
25	A	867	LYS	1	0.863	0.934	34.230	-8.764	-8.764	0.000	0.000	0.000	0.000
26	A	868	LYS	1	0.879	0.929	36.706	-7.868	-7.868	0.000	0.000	0.000	0.000
27	A	869	GLU	-1	-0.927	-0.960	38.428	7.569	7.569	0.000	0.000	0.000	0.000
28	A	870	LEU	0	-0.005	-0.014	38.788	-0.230	-0.230	0.000	0.000	0.000	0.000
29	A	871	GLU	-1	-0.935	-0.976	39.254	7.502	7.502	0.000	0.000	0.000	0.000
30	A	872	GLU	-1	-0.868	-0.923	41.995	7.179	7.179	0.000	0.000	0.000	0.000
31	A	873	GLN	0	-0.021	0.002	42.947	-0.286	-0.286	0.000	0.000	0.000	0.000
32	A	874	ASN	0	-0.047	-0.021	45.747	-0.233	-0.233	0.000	0.000	0.000	0.000
33	A	875	VAL	0	0.029	0.004	47.042	-0.157	-0.157	0.000	0.000	0.000	0.000
34	A	876	THR	0	0.015	0.007	48.599	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	877	LEU	0	-0.037	-0.024	48.978	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	878	LEU	0	-0.057	-0.032	50.307	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	879	GLU	-1	-0.925	-0.958	53.087	5.767	5.767	0.000	0.000	0.000	0.000
38	A	880	GLN	0	0.035	0.015	53.908	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	881	LYS	1	0.915	0.962	55.087	-5.633	-5.633	0.000	0.000	0.000	0.000
40	A	882	ASN	0	-0.022	-0.016	56.756	-0.158	-0.158	0.000	0.000	0.000	0.000
41	A	883	ASP	-1	-0.875	-0.917	59.447	5.154	5.154	0.000	0.000	0.000	0.000
42	A	884	LEU	0	-0.055	-0.030	59.503	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	885	PHE	0	-0.015	-0.021	59.137	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	886	GLY	0	0.018	0.017	63.777	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	887	SER	0	-0.013	-0.018	65.203	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	888	MET	0	-0.037	-0.025	65.521	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	889	LYS	1	0.879	0.942	68.039	-4.417	-4.417	0.000	0.000	0.000	0.000
48	A	890	GLN	0	-0.008	-0.012	69.899	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	891	LEU	0	-0.040	-0.016	69.898	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	892	GLU	-1	-0.914	-0.961	69.813	4.420	4.420	0.000	0.000	0.000	0.000
51	A	893	ASP	-1	-0.826	-0.890	73.904	4.194	4.194	0.000	0.000	0.000	0.000
52	A	894	LYS	1	0.824	0.896	75.846	-4.074	-4.074	0.000	0.000	0.000	0.000
53	A	895	VAL	0	-0.004	-0.012	76.096	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	896	GLU	-1	-0.868	-0.925	78.179	3.816	3.816	0.000	0.000	0.000	0.000
55	A	897	GLU	-1	-0.808	-0.867	80.006	3.840	3.840	0.000	0.000	0.000	0.000
56	A	898	LEU	0	-0.037	-0.041	80.619	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	899	LEU	0	-0.005	0.010	80.639	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	900	SER	0	-0.005	-0.004	84.154	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	901	LYS	1	0.809	0.887	84.380	-3.810	-3.810	0.000	0.000	0.000	0.000
60	A	902	ASN	0	0.006	-0.004	85.902	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	903	TYR	0	0.076	0.062	88.540	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	904	HIS	0	0.004	0.018	90.397	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	905	LEU	0	-0.007	-0.016	90.373	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	906	GLU	-1	-0.896	-0.952	91.056	3.455	3.455	0.000	0.000	0.000	0.000
65	A	907	ASN	0	-0.086	-0.053	93.715	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	908	GLU	-1	-0.803	-0.866	96.386	3.175	3.175	0.000	0.000	0.000	0.000
67	A	909	VAL	0	-0.007	0.001	96.516	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	910	ALA	0	-0.013	-0.012	98.777	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	911	ARG	1	0.781	0.849	100.647	-3.195	-3.195	0.000	0.000	0.000	0.000
70	A	912	LEU	0	0.011	-0.009	100.494	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	913	LYS	1	0.841	0.911	100.837	-3.185	-3.185	0.000	0.000	0.000	0.000
72	A	914	LYS	1	0.888	0.945	102.634	-3.127	-3.127	0.000	0.000	0.000	0.000
73	A	915	LEU	0	-0.044	-0.007	105.897	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	916	VAL	0	-0.021	-0.009	106.944	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	917	GLY	0	-0.008	0.013	109.280	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	918	GLU	-1	-0.830	-0.888	104.197	3.087	3.087	0.000	0.000	0.000	0.000
77	A	919	ARG	1	0.921	0.951	103.455	-2.908	-2.908	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:843:GLU)