FMO DATABASE

FMODB ID: 85L1Y

Calculation Name: 1B72-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B72

Chain ID: B

ChEMBL ID:

UniProt ID: P14653

Base Structure: X-ray

Registration Date: 2023-09-20

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-480980.063912
FMO2-HF: Nuclear repulsion	451071.992684
FMO2-HF: Total energy	-29908.071228
FMO2-MP2: Total energy	-29996.83596

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(B:235:ARG)

Summations of interaction energy for fragment #1(B:235:ARG)

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.
103.949	106.855	5.355	-3.865	-4.396	-0.027

Interaction energy analysis for fragmet #1(B:235:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.039 / q_NPA : 1.028

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	B	237	ARG	1	0.903	0.937	2.092	6.512	9.257	5.356	-3.845	-4.256	-0.027
4	B	238	ARG	1	0.983	0.992	4.386	39.619	39.780	-0.001	-0.020	-0.140	0.000
5	B	239	ASN	0	0.054	0.032	6.798	-3.096	-3.096	0.000	0.000	0.000	0.000
6	B	240	PHE	0	0.040	0.012	7.924	-1.209	-1.209	0.000	0.000	0.000	0.000
7	B	241	ASN	0	0.054	0.029	11.646	0.783	0.783	0.000	0.000	0.000	0.000
8	B	242	LYS	1	0.914	0.942	14.876	14.827	14.827	0.000	0.000	0.000	0.000
9	B	243	GLN	0	0.085	0.046	18.093	0.383	0.383	0.000	0.000	0.000	0.000
10	B	244	ALA	0	0.025	0.008	15.111	0.256	0.256	0.000	0.000	0.000	0.000
11	B	245	THR	0	-0.035	-0.037	15.229	0.538	0.538	0.000	0.000	0.000	0.000
12	B	246	GLU	-1	-0.811	-0.860	17.617	-12.856	-12.856	0.000	0.000	0.000	0.000
13	B	247	ILE	0	0.048	0.028	20.226	0.392	0.392	0.000	0.000	0.000	0.000
14	B	248	LEU	0	-0.027	-0.023	15.331	0.155	0.155	0.000	0.000	0.000	0.000
15	B	249	ASN	0	-0.019	-0.018	19.799	-0.310	-0.310	0.000	0.000	0.000	0.000
16	B	250	GLU	-1	-0.912	-0.946	22.074	-11.331	-11.331	0.000	0.000	0.000	0.000
17	B	251	TYR	0	0.033	0.013	22.659	0.361	0.361	0.000	0.000	0.000	0.000
18	B	252	PHE	0	-0.041	-0.031	21.546	0.136	0.136	0.000	0.000	0.000	0.000
19	B	253	TYR	0	-0.024	-0.047	23.649	0.329	0.329	0.000	0.000	0.000	0.000
20	B	254	SER	0	0.040	0.011	27.169	0.291	0.291	0.000	0.000	0.000	0.000
21	B	255	HIS	1	0.801	0.890	26.521	11.649	11.649	0.000	0.000	0.000	0.000
22	B	256	LEU	0	0.013	0.019	26.627	-0.173	-0.173	0.000	0.000	0.000	0.000
23	B	257	SER	0	-0.005	-0.002	28.330	-0.167	-0.167	0.000	0.000	0.000	0.000
24	B	258	ASN	0	0.003	-0.008	28.132	-0.099	-0.099	0.000	0.000	0.000	0.000
25	B	259	PRO	0	0.008	0.039	23.352	-0.210	-0.210	0.000	0.000	0.000	0.000
26	B	260	TYR	0	-0.051	-0.057	22.485	-1.175	-1.175	0.000	0.000	0.000	0.000
27	B	261	PRO	0	-0.007	0.019	20.805	0.384	0.384	0.000	0.000	0.000	0.000
28	B	262	SER	0	0.033	-0.015	22.342	-0.535	-0.535	0.000	0.000	0.000	0.000
29	B	263	GLU	-1	-0.794	-0.897	20.593	-15.488	-15.488	0.000	0.000	0.000	0.000
30	B	264	GLU	-1	-0.733	-0.836	21.955	-12.456	-12.456	0.000	0.000	0.000	0.000
31	B	265	ALA	0	-0.008	0.004	23.819	-0.151	-0.151	0.000	0.000	0.000	0.000
32	B	266	LYS	1	0.733	0.846	18.557	15.180	15.180	0.000	0.000	0.000	0.000
33	B	267	GLU	-1	-0.916	-0.966	18.883	-15.446	-15.446	0.000	0.000	0.000	0.000
34	B	268	GLU	-1	-0.856	-0.908	20.172	-12.640	-12.640	0.000	0.000	0.000	0.000
35	B	269	LEU	0	0.013	-0.007	19.099	-0.234	-0.234	0.000	0.000	0.000	0.000
36	B	270	ALA	0	-0.019	-0.011	16.107	-0.475	-0.475	0.000	0.000	0.000	0.000
37	B	271	LYS	1	0.944	0.967	16.909	13.011	13.011	0.000	0.000	0.000	0.000
38	B	272	LYS	1	0.820	0.906	19.404	12.537	12.537	0.000	0.000	0.000	0.000
39	B	273	CYS	0	-0.071	-0.016	15.760	0.119	0.119	0.000	0.000	0.000	0.000
40	B	274	GLY	0	-0.011	0.003	15.171	-0.668	-0.668	0.000	0.000	0.000	0.000
41	B	275	ILE	0	-0.104	-0.047	10.925	-2.121	-2.121	0.000	0.000	0.000	0.000
42	B	276	THR	0	0.047	-0.008	10.024	1.436	1.436	0.000	0.000	0.000	0.000
43	B	277	VAL	0	0.138	0.056	12.568	-0.439	-0.439	0.000	0.000	0.000	0.000
44	B	278	SER	0	0.029	0.024	10.897	1.107	1.107	0.000	0.000	0.000	0.000
45	B	279	GLN	0	-0.011	0.020	8.156	0.101	0.101	0.000	0.000	0.000	0.000
46	B	280	VAL	0	0.055	0.041	11.232	0.170	0.170	0.000	0.000	0.000	0.000
47	B	281	SER	0	0.016	-0.001	14.412	1.173	1.173	0.000	0.000	0.000	0.000
48	B	282	ASN	0	-0.018	-0.015	8.693	2.142	2.142	0.000	0.000	0.000	0.000
49	B	283	TRP	0	-0.028	0.004	12.350	0.142	0.142	0.000	0.000	0.000	0.000
50	B	284	PHE	0	0.067	0.022	13.941	0.795	0.795	0.000	0.000	0.000	0.000
51	B	285	GLY	0	-0.022	-0.001	15.606	0.900	0.900	0.000	0.000	0.000	0.000
52	B	286	ASN	0	-0.043	-0.038	11.269	0.867	0.867	0.000	0.000	0.000	0.000
53	B	287	LYS	1	0.784	0.890	15.183	15.957	15.957	0.000	0.000	0.000	0.000
54	B	288	ARG	1	0.942	0.973	18.293	15.762	15.762	0.000	0.000	0.000	0.000
55	B	289	ILE	0	-0.052	-0.026	17.479	0.782	0.782	0.000	0.000	0.000	0.000
56	B	290	ARG	1	0.875	0.913	12.157	21.413	21.413	0.000	0.000	0.000	0.000
57	B	291	TYR	0	0.046	0.024	19.561	0.414	0.414	0.000	0.000	0.000	0.000
58	B	292	LYS	1	0.973	0.976	22.135	13.470	13.470	0.000	0.000	0.000	0.000
59	B	293	LYS	1	0.931	0.968	21.108	13.253	13.253	0.000	0.000	0.000	0.000
60	B	294	ASN	0	-0.040	-0.022	23.816	0.129	0.129	0.000	0.000	0.000	0.000
61	B	295	ILE	0	0.084	0.055	25.395	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	296	GLY	0	0.032	0.021	27.265	-0.051	-0.051	0.000	0.000	0.000	0.000
63	B	297	LYS	1	0.881	0.940	22.441	13.141	13.141	0.000	0.000	0.000	0.000
64	B	298	PHE	0	-0.030	-0.021	20.363	-0.461	-0.461	0.000	0.000	0.000	0.000
65	B	299	GLN	0	0.045	0.037	25.797	-0.307	-0.307	0.000	0.000	0.000	0.000
66	B	300	GLU	-1	-0.919	-0.947	28.207	-10.607	-10.607	0.000	0.000	0.000	0.000
67	B	301	GLU	-1	-0.766	-0.843	21.730	-14.435	-14.435	0.000	0.000	0.000	0.000
68	B	302	ALA	0	-0.002	-0.023	26.565	0.059	0.059	0.000	0.000	0.000	0.000
69	B	303	ASN	0	-0.014	-0.013	28.442	0.263	0.263	0.000	0.000	0.000	0.000
70	B	304	ILE	0	-0.035	0.000	27.214	0.223	0.223	0.000	0.000	0.000	0.000
71	B	305	TYR	0	-0.064	-0.059	23.570	-0.176	-0.176	0.000	0.000	0.000	0.000
72	B	306	ALA	0	-0.009	0.010	28.779	-0.040	-0.040	0.000	0.000	0.000	0.000
73	B	307	ALA	0	0.010	0.033	30.415	0.148	0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:235:ARG)