FMO DATABASE

FMODB ID: K93Q3

Calculation Name: 3FBN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBN

Chain ID: B

ChEMBL ID:

UniProt ID: P38633

Base Structure: X-ray

Registration Date: 2023-06-21

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-684327.295495
FMO2-HF: Nuclear repulsion	645434.507206
FMO2-HF: Total energy	-38892.788289
FMO2-MP2: Total energy	-39005.700028

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:17:SER)

Summations of interaction energy for fragment #1(B:17:SER)

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.
0.705	3.744	0.046	-1.232	-1.852	0

Interaction energy analysis for fragmet #1(B:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.039

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].
3	B	19	GLN	0	-0.017	-0.003	2.881	0.736	3.693	0.047	-1.225	-1.779
4	B	20	ASN	0	-0.023	-0.021	4.947	0.747	0.829	-0.001	-0.007	-0.073
5	B	21	PRO	0	-0.030	-0.016	8.494	-0.061	-0.061	0.000	0.000	0.000
6	B	22	LEU	0	0.014	0.021	11.547	-0.096	-0.096	0.000	0.000	0.000
7	B	23	PRO	0	0.036	0.027	13.818	0.043	0.043	0.000	0.000	0.000
8	B	24	THR	0	-0.046	-0.044	16.587	0.045	0.045	0.000	0.000	0.000
9	B	25	ARG	1	0.901	0.928	20.019	0.084	0.084	0.000	0.000	0.000
10	B	26	PHE	0	0.017	-0.001	22.730	-0.005	-0.005	0.000	0.000	0.000
11	B	27	GLU	-1	-0.794	-0.894	17.528	-0.227	-0.227	0.000	0.000	0.000
12	B	28	VAL	0	0.040	0.031	19.562	-0.019	-0.019	0.000	0.000	0.000
13	B	29	GLU	-1	-0.769	-0.836	21.412	-0.128	-0.128	0.000	0.000	0.000
14	B	30	LEU	0	-0.008	0.009	22.212	0.003	0.003	0.000	0.000	0.000
15	B	31	GLU	-1	-0.934	-0.971	17.360	-0.415	-0.415	0.000	0.000	0.000
16	B	32	PHE	0	-0.041	-0.006	22.037	0.001	0.001	0.000	0.000	0.000
17	B	33	ILE	0	0.009	0.002	24.666	0.005	0.005	0.000	0.000	0.000
18	B	34	GLN	0	0.072	0.001	23.481	0.016	0.016	0.000	0.000	0.000
19	B	35	SER	0	-0.038	-0.012	23.985	0.001	0.001	0.000	0.000	0.000
20	B	36	LEU	0	-0.017	-0.010	25.842	0.004	0.004	0.000	0.000	0.000
21	B	37	ALA	0	-0.026	-0.017	27.862	0.013	0.013	0.000	0.000	0.000
22	B	38	ASN	0	-0.059	-0.022	25.957	0.019	0.019	0.000	0.000	0.000
23	B	39	ILE	0	0.084	0.021	29.268	-0.002	-0.002	0.000	0.000	0.000
24	B	40	GLN	0	0.038	0.031	29.547	0.008	0.008	0.000	0.000	0.000
25	B	41	TYR	0	-0.023	0.001	26.171	0.000	0.000	0.000	0.000	0.000
26	B	42	VAL	0	0.025	0.000	29.504	0.004	0.004	0.000	0.000	0.000
27	B	43	THR	0	-0.011	-0.017	32.395	0.010	0.010	0.000	0.000	0.000
28	B	44	TYR	0	-0.017	-0.012	28.375	0.002	0.002	0.000	0.000	0.000
29	B	45	LEU	0	-0.039	-0.011	29.107	0.002	0.002	0.000	0.000	0.000
30	B	46	LEU	0	0.019	-0.007	32.946	0.006	0.006	0.000	0.000	0.000
31	B	47	THR	0	-0.009	0.010	35.381	0.006	0.006	0.000	0.000	0.000
32	B	48	GLN	0	-0.026	0.004	30.799	0.002	0.002	0.000	0.000	0.000
33	B	49	GLN	0	0.031	0.009	34.638	0.007	0.007	0.000	0.000	0.000
34	B	50	GLN	0	0.058	0.020	34.338	0.008	0.008	0.000	0.000	0.000
35	B	51	ILE	0	-0.051	-0.033	32.325	0.005	0.005	0.000	0.000	0.000
36	B	52	TRP	0	0.021	0.015	35.668	0.002	0.002	0.000	0.000	0.000
37	B	53	LYS	1	0.891	0.976	38.878	0.096	0.096	0.000	0.000	0.000
38	B	54	SER	0	-0.020	-0.010	37.410	0.003	0.003	0.000	0.000	0.000
39	B	55	PRO	0	0.028	0.010	38.825	-0.004	-0.004	0.000	0.000	0.000
40	B	56	ASN	0	-0.017	-0.011	34.992	0.001	0.001	0.000	0.000	0.000
41	B	57	PHE	0	0.087	0.040	30.150	-0.001	-0.001	0.000	0.000	0.000
42	B	58	LYS	1	0.953	0.971	35.036	0.071	0.071	0.000	0.000	0.000
43	B	59	ASN	0	-0.028	-0.028	37.895	0.001	0.001	0.000	0.000	0.000
44	B	60	TYR	0	-0.065	-0.028	28.174	-0.001	-0.001	0.000	0.000	0.000
45	B	61	LEU	0	0.039	0.012	32.371	-0.002	-0.002	0.000	0.000	0.000
46	B	62	LYS	1	0.921	0.953	34.618	0.070	0.070	0.000	0.000	0.000
47	B	63	TYR	0	-0.079	-0.054	29.619	0.008	0.008	0.000	0.000	0.000
48	B	64	LEU	0	0.025	0.012	29.074	0.001	0.001	0.000	0.000	0.000
49	B	65	GLU	-1	-0.838	-0.905	32.868	-0.087	-0.087	0.000	0.000	0.000
50	B	66	TYR	0	-0.079	-0.059	28.375	0.005	0.005	0.000	0.000	0.000
51	B	67	TRP	0	0.031	-0.009	26.029	0.003	0.003	0.000	0.000	0.000
52	B	68	CYS	0	-0.088	-0.027	32.404	-0.001	-0.001	0.000	0.000	0.000
53	B	69	ASN	0	-0.026	0.000	35.175	0.007	0.007	0.000	0.000	0.000
54	B	70	PRO	0	0.015	0.042	34.226	-0.006	-0.006	0.000	0.000	0.000
55	B	71	PRO	0	0.036	-0.022	31.542	0.004	0.004	0.000	0.000	0.000
56	B	72	TYR	0	-0.018	0.009	29.479	-0.004	-0.004	0.000	0.000	0.000
57	B	73	SER	0	0.065	0.023	29.755	-0.009	-0.009	0.000	0.000	0.000
58	B	74	GLN	0	-0.066	-0.044	30.526	-0.004	-0.004	0.000	0.000	0.000
59	B	75	CYS	0	-0.050	-0.011	25.632	-0.001	-0.001	0.000	0.000	0.000
60	B	76	ILE	0	-0.045	-0.014	25.671	-0.018	-0.018	0.000	0.000	0.000
61	B	77	VAL	0	0.017	0.013	23.321	0.008	0.008	0.000	0.000	0.000
62	B	78	TYR	0	-0.010	0.002	21.446	0.010	0.010	0.000	0.000	0.000
63	B	79	PRO	0	0.056	0.011	28.016	0.003	0.003	0.000	0.000	0.000
64	B	80	ASN	0	0.008	-0.004	31.634	0.011	0.011	0.000	0.000	0.000
65	B	81	CYS	0	-0.053	-0.006	29.426	0.007	0.007	0.000	0.000	0.000
66	B	82	LEU	0	0.049	0.022	31.603	0.005	0.005	0.000	0.000	0.000
67	B	83	PHE	0	-0.040	-0.008	34.160	0.007	0.007	0.000	0.000	0.000
68	B	84	ILE	0	0.036	0.003	33.041	0.005	0.005	0.000	0.000	0.000
69	B	85	LEU	0	0.002	0.016	32.816	0.003	0.003	0.000	0.000	0.000
70	B	86	LYS	1	0.872	0.922	35.478	0.085	0.085	0.000	0.000	0.000
71	B	87	LEU	0	-0.040	-0.012	38.991	0.005	0.005	0.000	0.000	0.000
72	B	88	LEU	0	0.003	0.010	34.854	0.004	0.004	0.000	0.000	0.000
73	B	89	ASN	0	-0.033	-0.046	36.866	0.001	0.001	0.000	0.000	0.000
74	B	90	GLY	0	0.000	0.002	40.133	0.004	0.004	0.000	0.000	0.000
75	B	91	PHE	0	-0.005	-0.006	41.407	0.003	0.003	0.000	0.000	0.000
76	B	92	MET	0	0.031	0.004	38.260	0.004	0.004	0.000	0.000	0.000
77	B	93	GLU	-1	-0.983	-0.960	42.847	-0.064	-0.064	0.000	0.000	0.000
78	B	94	SER	0	-0.001	-0.001	45.812	0.002	0.002	0.000	0.000	0.000
79	B	95	ALA	0	-0.041	0.000	44.267	0.001	0.001	0.000	0.000	0.000
80	B	96	ILE	0	-0.002	0.012	46.255	0.001	0.001	0.000	0.000	0.000
81	B	97	VAL	0	-0.065	-0.039	43.201	-0.003	-0.003	0.000	0.000	0.000
82	B	98	ASN	0	-0.016	-0.011	45.428	0.006	0.006	0.000	0.000	0.000
83	B	99	GLU	-1	-0.943	-0.975	45.964	-0.060	-0.060	0.000	0.000	0.000
84	B	100	ASP	-1	-0.887	-0.941	43.089	-0.080	-0.080	0.000	0.000	0.000
85	B	101	GLY	0	-0.024	-0.038	40.781	-0.003	-0.003	0.000	0.000	0.000
86	B	102	LEU	0	-0.050	-0.010	41.284	-0.004	-0.004	0.000	0.000	0.000
87	B	103	LEU	0	-0.003	-0.007	39.331	0.004	0.004	0.000	0.000	0.000
88	B	104	GLU	-1	-0.875	-0.948	43.275	-0.065	-0.065	0.000	0.000	0.000
89	B	105	GLY	0	-0.005	-0.004	46.685	0.000	0.000	0.000	0.000	0.000
90	B	106	LEU	0	-0.057	-0.036	40.553	-0.002	-0.002	0.000	0.000	0.000
91	B	107	ASP	-1	-0.937	-0.961	44.092	-0.075	-0.075	0.000	0.000	0.000
92	B	108	GLU	-1	-0.973	-0.976	45.418	-0.072	-0.072	0.000	0.000	0.000
93	B	109	LEU	0	-0.082	-0.031	42.149	-0.001	-0.001	0.000	0.000	0.000
94	B	110	PRO	0	-0.035	-0.015	38.693	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:SER)