FMO DATABASE

FMODB ID: 85ZNY

Calculation Name: 3B1S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B1S

Chain ID: B

ChEMBL ID:

UniProt ID: O67813

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-529311.884947
FMO2-HF: Nuclear repulsion	497305.745934
FMO2-HF: Total energy	-32006.139013
FMO2-MP2: Total energy	-32101.970005

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:264:PRO)

Summations of interaction energy for fragment #1(B:264:PRO)

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.
0.316	3.536	1.166	-1.584	-2.803	-0.002

Interaction energy analysis for fragmet #1(B:264:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.006

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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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	266	HIS	0	0.020	0.022	2.180	-2.131	1.089	1.166	-1.584	-2.803	-0.002
4	B	267	ILE	0	-0.047	-0.040	5.446	0.302	0.302	0.000	0.000	0.000	0.000
5	B	268	ALA	0	0.009	0.016	9.163	0.033	0.033	0.000	0.000	0.000	0.000
6	B	269	ILE	0	0.001	-0.013	12.008	0.025	0.025	0.000	0.000	0.000	0.000
7	B	270	ALA	0	0.006	0.024	15.839	0.006	0.006	0.000	0.000	0.000	0.000
8	B	271	LEU	0	-0.017	-0.017	18.179	0.017	0.017	0.000	0.000	0.000	0.000
9	B	272	LYS	1	0.856	0.911	21.485	0.112	0.112	0.000	0.000	0.000	0.000
10	B	273	TYR	0	-0.024	-0.027	24.854	0.003	0.003	0.000	0.000	0.000	0.000
11	B	274	ASN	0	-0.045	-0.038	27.715	0.001	0.001	0.000	0.000	0.000	0.000
12	B	275	PRO	0	0.002	-0.002	31.225	0.001	0.001	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.817	-0.884	33.591	-0.076	-0.076	0.000	0.000	0.000	0.000
14	B	277	LYS	1	0.910	0.965	34.618	0.084	0.084	0.000	0.000	0.000	0.000
15	B	278	ASP	-1	-0.844	-0.891	30.102	-0.106	-0.106	0.000	0.000	0.000	0.000
16	B	279	LYS	1	0.971	0.978	32.786	0.068	0.068	0.000	0.000	0.000	0.000
17	B	280	ALA	0	-0.039	-0.022	28.705	0.001	0.001	0.000	0.000	0.000	0.000
18	B	281	PRO	0	-0.012	-0.021	24.532	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	282	VAL	0	0.046	0.036	25.984	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	283	VAL	0	-0.006	-0.004	20.391	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	284	VAL	0	0.002	-0.007	21.079	0.009	0.009	0.000	0.000	0.000	0.000
22	B	285	ALA	0	0.031	0.012	17.922	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	286	LYS	1	0.834	0.912	15.969	0.222	0.222	0.000	0.000	0.000	0.000
24	B	287	GLY	0	0.017	0.010	13.323	0.027	0.027	0.000	0.000	0.000	0.000
25	B	288	LYS	1	0.953	0.962	9.781	0.392	0.392	0.000	0.000	0.000	0.000
26	B	289	GLY	0	0.043	0.022	6.206	0.124	0.124	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.082	0.024	7.260	0.027	0.027	0.000	0.000	0.000	0.000
28	B	291	ILE	0	-0.004	0.012	9.001	0.111	0.111	0.000	0.000	0.000	0.000
29	B	292	ALA	0	-0.046	-0.018	8.481	0.083	0.083	0.000	0.000	0.000	0.000
30	B	293	GLN	0	0.023	0.007	5.028	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	294	LYS	1	1.022	1.015	9.445	0.469	0.469	0.000	0.000	0.000	0.000
32	B	295	ILE	0	-0.036	-0.007	12.990	0.060	0.060	0.000	0.000	0.000	0.000
33	B	296	VAL	0	-0.025	-0.017	10.083	0.051	0.051	0.000	0.000	0.000	0.000
34	B	297	GLU	-1	-0.898	-0.943	12.196	-0.300	-0.300	0.000	0.000	0.000	0.000
35	B	298	ILE	0	0.018	0.002	13.932	0.049	0.049	0.000	0.000	0.000	0.000
36	B	299	ALA	0	-0.025	-0.018	15.876	0.034	0.034	0.000	0.000	0.000	0.000
37	B	300	GLU	-1	-0.929	-0.975	12.996	-0.330	-0.330	0.000	0.000	0.000	0.000
38	B	301	ASN	0	-0.023	-0.002	17.138	0.045	0.045	0.000	0.000	0.000	0.000
39	B	302	TYR	0	-0.051	-0.016	19.581	0.023	0.023	0.000	0.000	0.000	0.000
40	B	303	SER	0	-0.055	-0.023	20.890	0.018	0.018	0.000	0.000	0.000	0.000
41	B	304	ILE	0	-0.062	-0.022	19.681	0.015	0.015	0.000	0.000	0.000	0.000
42	B	305	PRO	0	-0.050	-0.035	18.675	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	306	VAL	0	0.062	0.038	12.694	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	307	VAL	0	-0.026	-0.021	15.231	0.021	0.021	0.000	0.000	0.000	0.000
45	B	308	ARG	1	0.969	0.990	6.468	0.279	0.279	0.000	0.000	0.000	0.000
46	B	309	LYS	1	0.932	0.964	12.926	0.160	0.160	0.000	0.000	0.000	0.000
47	B	310	PRO	0	0.022	-0.004	10.485	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	311	GLU	-1	-0.891	-0.943	12.474	-0.109	-0.109	0.000	0.000	0.000	0.000
49	B	312	LEU	0	-0.001	0.007	15.367	0.005	0.005	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.016	0.005	12.801	0.001	0.001	0.000	0.000	0.000	0.000
51	B	314	ARG	1	0.942	0.966	13.251	0.134	0.134	0.000	0.000	0.000	0.000
52	B	315	ALA	0	-0.018	-0.012	14.789	0.013	0.013	0.000	0.000	0.000	0.000
53	B	316	LEU	0	0.005	0.008	17.766	0.013	0.013	0.000	0.000	0.000	0.000
54	B	317	TYR	0	0.022	0.005	14.118	0.017	0.017	0.000	0.000	0.000	0.000
55	B	318	PRO	0	-0.050	-0.041	17.184	0.004	0.004	0.000	0.000	0.000	0.000
56	B	319	ALA	0	-0.009	0.012	19.825	0.014	0.014	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.009	0.025	21.062	0.014	0.014	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.830	-0.908	21.784	-0.138	-0.138	0.000	0.000	0.000	0.000
59	B	322	VAL	0	-0.011	-0.010	21.035	0.002	0.002	0.000	0.000	0.000	0.000
60	B	323	GLY	0	0.023	0.018	23.620	0.010	0.010	0.000	0.000	0.000	0.000
61	B	324	LYS	1	0.829	0.908	26.205	0.119	0.119	0.000	0.000	0.000	0.000
62	B	325	GLU	-1	-0.835	-0.917	26.262	-0.104	-0.104	0.000	0.000	0.000	0.000
63	B	326	ILE	0	-0.042	-0.019	23.116	0.000	0.000	0.000	0.000	0.000	0.000
64	B	327	SER	0	0.056	0.012	26.058	0.007	0.007	0.000	0.000	0.000	0.000
65	B	328	PRO	0	0.055	0.014	27.714	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	329	LYS	1	0.941	0.981	25.007	0.090	0.090	0.000	0.000	0.000	0.000
67	B	330	PHE	0	-0.013	-0.024	21.518	0.000	0.000	0.000	0.000	0.000	0.000
68	B	331	TYR	0	0.035	0.032	25.243	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	332	LYS	1	0.977	0.994	26.450	0.068	0.068	0.000	0.000	0.000	0.000
70	B	333	ALA	0	0.045	0.020	22.167	0.000	0.000	0.000	0.000	0.000	0.000
71	B	334	VAL	0	0.005	-0.001	21.484	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	335	ALA	0	0.038	0.022	23.408	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	336	GLU	-1	-0.855	-0.919	23.549	-0.096	-0.096	0.000	0.000	0.000	0.000
74	B	337	ILE	0	-0.031	-0.019	19.333	0.000	0.000	0.000	0.000	0.000	0.000
75	B	338	ILE	0	0.017	0.009	22.360	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	339	ALA	0	0.053	0.031	24.848	0.003	0.003	0.000	0.000	0.000	0.000
77	B	340	TYR	0	-0.001	-0.005	22.766	0.002	0.002	0.000	0.000	0.000	0.000
78	B	341	VAL	0	-0.021	-0.016	21.082	0.002	0.002	0.000	0.000	0.000	0.000
79	B	342	MET	0	-0.005	-0.003	23.760	0.005	0.005	0.000	0.000	0.000	0.000
80	B	343	PHE	0	0.051	0.024	27.184	0.005	0.005	0.000	0.000	0.000	0.000
81	B	344	LYS	1	0.907	0.958	20.151	0.142	0.142	0.000	0.000	0.000	0.000
82	B	345	LYS	1	1.025	1.011	25.782	0.121	0.121	0.000	0.000	0.000	0.000
83	B	346	LYS	1	0.941	0.971	27.397	0.068	0.068	0.000	0.000	0.000	0.000
84	B	347	LYS	1	0.841	0.921	28.892	0.076	0.076	0.000	0.000	0.000	0.000
85	B	348	VAL	0	0.008	0.028	27.870	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:264:PRO)