FMO DATABASE

FMODB ID: 72V5K

Calculation Name: 3B83-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B83

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-638881.711251
FMO2-HF: Nuclear repulsion	602731.260142
FMO2-HF: Total energy	-36150.451109
FMO2-MP2: Total energy	-36257.723318

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-1.526	0.768	-0.02	-0.855	-1.418	0.001

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.023

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	2	GLN	0	0.011	0.010	3.813	1.345	2.890	-0.025	-0.701	-0.819	0.001
4	A	3	PRO	0	0.027	0.003	6.291	-0.140	-0.140	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.026	0.022	8.602	-0.182	-0.182	0.000	0.000	0.000	0.000
6	A	5	PHE	0	-0.006	-0.019	12.055	0.075	0.075	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.000	-0.013	14.735	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.029	0.024	15.697	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.891	0.946	19.385	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.030	0.011	23.163	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.019	-0.010	25.748	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.034	-0.037	29.261	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.020	0.031	29.029	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.008	-0.004	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.015	-0.002	34.684	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.012	0.009	34.275	0.000	0.000	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.002	-0.001	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.007	0.010	28.264	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.000	0.027	27.420	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.025	0.011	21.582	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.003	-0.005	22.715	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	TRP	0	-0.012	0.001	16.877	0.019	0.019	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.019	-0.006	16.986	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.008	-0.003	15.346	0.038	0.038	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.023	0.005	10.358	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.003	0.009	10.660	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.035	-0.008	6.649	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.018	-0.005	10.693	0.032	0.032	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.047	-0.020	9.965	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.900	-0.953	12.256	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.010	0.000	13.330	0.025	0.025	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.056	-0.027	12.967	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.009	0.009	12.653	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.004	0.007	14.884	0.041	0.041	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.004	-0.034	17.296	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	35	PHE	0	-0.026	-0.028	18.866	0.018	0.018	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.112	0.066	21.974	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.874	0.929	24.609	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.919	0.968	22.055	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.072	-0.047	24.607	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.815	-0.852	26.848	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.006	-0.003	22.553	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.120	-0.107	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.870	-0.929	25.265	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.959	-0.997	19.861	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.005	0.025	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.012	0.005	17.230	0.012	0.012	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.026	0.007	19.863	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.798	-0.886	16.539	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.019	-0.008	17.818	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	THR	0	0.087	0.031	17.557	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	51	SER	0	0.032	-0.003	16.212	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.055	-0.026	18.080	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.012	0.011	20.855	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.017	-0.014	19.993	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.015	-0.025	21.769	0.008	0.008	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.015	0.017	22.044	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.003	0.000	25.589	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.021	0.000	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.010	-0.022	28.777	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.023	-0.013	31.591	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.033	0.010	28.637	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.874	-0.949	32.543	0.005	0.005	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.020	0.013	33.889	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.071	-0.036	35.202	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.017	0.006	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.054	-0.030	26.699	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	TYR	0	0.037	0.022	25.463	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.943	-0.988	19.257	0.097	0.097	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.018	-0.002	18.582	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.929	0.967	14.724	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.018	0.007	13.431	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.022	-0.011	8.739	0.091	0.091	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.009	0.021	8.990	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.862	0.900	8.397	0.117	0.117	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.048	-0.002	8.012	0.137	0.137	0.000	0.000	0.000	0.000
77	A	76	GLY	0	-0.005	0.015	8.333	-0.168	-0.168	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.055	-0.040	9.314	0.020	0.020	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.024	-0.003	3.943	-1.240	-0.879	0.002	-0.063	-0.300	0.000
80	A	79	TYR	0	0.034	-0.002	5.582	0.319	0.319	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.007	0.024	4.379	-0.449	-0.335	-0.001	-0.018	-0.094	0.000
82	A	81	PRO	0	-0.014	-0.007	3.869	-0.828	-0.554	0.004	-0.073	-0.205	0.000
83	A	82	PRO	0	-0.006	-0.004	6.674	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.002	0.014	10.393	0.043	0.043	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.027	-0.008	12.861	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.033	-0.011	16.429	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	THR	0	0.006	0.004	20.074	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.018	-0.004	23.326	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.037	0.006	26.780	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.034	-0.020	30.247	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.040	0.022	32.722	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.030	0.006	36.224	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.026	-0.019	39.054	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.936	-0.954	42.335	0.011	0.011	0.000	0.000	0.000	0.000
95	A	94	HIS	0	-0.028	-0.009	45.347	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)