FMO DATABASE

FMODB ID: 72Q8K

Calculation Name: 5MJ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MJ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q01151

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-478405.098066
FMO2-HF: Nuclear repulsion	447471.273242
FMO2-HF: Total energy	-30933.824824
FMO2-MP2: Total energy	-31024.050813

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:18:PRO)

Summations of interaction energy for fragment #1(A:18: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.
-3.153	1.085	0.011	-2.027	-2.222	0.004

Interaction energy analysis for fragmet #1(A:18:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.001

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	20	THR	0	-0.079	-0.022	3.047	-2.561	1.421	0.013	-2.012	-1.983	0.004
4	A	21	PRO	0	0.022	0.025	4.595	0.198	0.381	-0.001	-0.011	-0.171	0.000
5	A	22	GLU	-1	-0.807	-0.912	6.729	0.520	0.520	0.000	0.000	0.000	0.000
6	A	23	VAL	0	0.012	0.011	8.401	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	24	LYS	1	0.917	0.959	10.591	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	25	VAL	0	0.031	0.013	13.925	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	26	ALA	0	0.043	0.031	17.575	0.020	0.020	0.000	0.000	0.000	0.000
10	A	27	SER	0	0.013	-0.006	20.598	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.077	-0.050	22.202	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.892	-0.928	22.168	0.035	0.035	0.000	0.000	0.000	0.000
13	A	30	ASP	-1	-0.819	-0.885	22.948	0.058	0.058	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.024	-0.017	17.334	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	32	ASP	-1	-0.813	-0.884	20.208	0.018	0.018	0.000	0.000	0.000	0.000
16	A	33	LEU	0	-0.022	-0.010	13.991	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	34	PRO	0	0.042	0.026	13.871	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	35	CYS	0	0.011	0.041	13.801	0.001	0.001	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.036	-0.052	11.298	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	37	ALA	0	0.008	0.004	14.173	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	38	PRO	0	-0.013	-0.009	15.190	0.010	0.010	0.000	0.000	0.000	0.000
22	A	39	TRP	0	-0.045	-0.025	17.852	0.005	0.005	0.000	0.000	0.000	0.000
23	A	40	ASP	-1	-0.819	-0.895	21.300	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	41	PRO	0	-0.020	-0.025	24.795	0.010	0.010	0.000	0.000	0.000	0.000
25	A	42	GLN	0	-0.012	-0.023	27.098	0.004	0.004	0.000	0.000	0.000	0.000
26	A	43	VAL	0	0.031	0.036	27.137	0.005	0.005	0.000	0.000	0.000	0.000
27	A	44	PRO	0	-0.031	-0.005	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	45	TYR	0	-0.012	-0.017	23.964	0.003	0.003	0.000	0.000	0.000	0.000
29	A	46	THR	0	0.016	0.019	26.531	0.006	0.006	0.000	0.000	0.000	0.000
30	A	47	VAL	0	-0.001	-0.010	21.030	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	48	SER	0	-0.018	0.008	21.565	0.011	0.011	0.000	0.000	0.000	0.000
32	A	49	TRP	0	-0.014	-0.022	14.765	0.001	0.001	0.000	0.000	0.000	0.000
33	A	50	VAL	0	-0.016	-0.002	15.828	0.007	0.007	0.000	0.000	0.000	0.000
34	A	51	LYS	1	0.901	0.950	14.954	-0.285	-0.285	0.000	0.000	0.000	0.000
35	A	52	LEU	0	-0.053	-0.035	10.535	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	53	LEU	0	0.008	0.017	13.255	0.049	0.049	0.000	0.000	0.000	0.000
37	A	86	ASN	0	-0.030	-0.018	21.762	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	87	GLU	-1	-0.881	-0.947	25.230	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	88	ARG	1	0.839	0.929	17.107	0.094	0.094	0.000	0.000	0.000	0.000
40	A	89	PRO	0	0.030	0.008	22.968	0.008	0.008	0.000	0.000	0.000	0.000
41	A	90	TYR	0	0.010	-0.008	21.213	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	91	SER	0	-0.004	-0.003	19.798	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.023	-0.001	18.571	0.004	0.004	0.000	0.000	0.000	0.000
44	A	93	LYS	1	0.843	0.903	20.540	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.043	-0.030	18.446	0.008	0.008	0.000	0.000	0.000	0.000
46	A	95	ARG	1	0.909	0.934	22.580	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	96	ASN	0	-0.032	-0.012	25.198	0.011	0.011	0.000	0.000	0.000	0.000
48	A	97	THR	0	-0.017	-0.011	19.916	0.013	0.013	0.000	0.000	0.000	0.000
49	A	98	THR	0	0.066	0.034	21.626	0.000	0.000	0.000	0.000	0.000	0.000
50	A	99	SER	0	0.062	0.011	18.916	0.021	0.021	0.000	0.000	0.000	0.000
51	A	100	SER	0	-0.013	0.001	18.015	0.029	0.029	0.000	0.000	0.000	0.000
52	A	101	ASN	0	0.028	0.008	18.320	0.014	0.014	0.000	0.000	0.000	0.000
53	A	102	SER	0	0.038	0.045	13.509	0.001	0.001	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.006	0.010	11.685	0.009	0.009	0.000	0.000	0.000	0.000
55	A	104	THR	0	0.000	-0.002	7.886	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	105	TYR	0	-0.012	-0.020	10.400	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	106	ARG	1	0.913	0.955	11.623	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	108	THR	0	-0.013	-0.048	16.464	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	109	LEU	0	-0.001	0.001	19.096	0.012	0.012	0.000	0.000	0.000	0.000
60	A	110	GLN	0	-0.010	-0.018	21.987	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	111	ASP	-1	-0.805	-0.902	25.140	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	112	PRO	0	-0.031	-0.008	27.861	0.005	0.005	0.000	0.000	0.000	0.000
63	A	113	ASP	-1	-0.856	-0.896	31.226	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	114	GLY	0	-0.020	-0.017	31.358	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	115	GLN	0	-0.035	-0.033	28.642	0.004	0.004	0.000	0.000	0.000	0.000
66	A	116	ARG	1	0.834	0.907	25.347	0.051	0.051	0.000	0.000	0.000	0.000
67	A	117	ASN	0	-0.049	-0.025	21.094	0.002	0.002	0.000	0.000	0.000	0.000
68	A	118	LEU	0	0.065	0.054	18.928	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	119	SER	0	-0.063	-0.028	15.239	0.030	0.030	0.000	0.000	0.000	0.000
70	A	120	GLY	0	0.046	0.031	12.403	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.934	0.962	7.935	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	122	VAL	0	0.036	0.032	9.231	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	123	ILE	0	-0.019	-0.006	4.663	0.042	0.115	-0.001	-0.004	-0.068	0.000
74	A	124	LEU	0	0.001	0.014	9.183	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	125	ARG	1	0.834	0.879	5.785	-0.578	-0.578	0.000	0.000	0.000	0.000
76	A	126	VAL	0	0.021	0.021	12.982	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	127	THR	0	-0.062	-0.033	15.430	0.016	0.016	0.000	0.000	0.000	0.000
78	A	128	GLY	0	0.070	0.021	18.060	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	129	SER	0	-0.036	0.001	21.700	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:PRO)