FMO DATABASE

FMODB ID: MV4KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-478113.609946
FMO2-HF: Nuclear repulsion	447180.192866
FMO2-HF: Total energy	-30933.41708
FMO2-MP2: Total energy	-31023.675223

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.
-2.156	1.14	0.008	-1.385	-1.92	-0.003

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 : 0.044 / q_NPA : -0.015

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	-0.070	-0.014	3.409	-1.551	1.516	0.010	-1.378	-1.700	-0.003
4	A	21	PRO	0	0.015	0.023	5.138	0.234	0.393	-0.001	-0.004	-0.154	0.000
5	A	22	GLU	-1	-0.846	-0.965	6.860	0.313	0.313	0.000	0.000	0.000	0.000
6	A	23	VAL	0	0.014	0.014	8.661	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	24	LYS	1	0.904	0.948	10.820	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	25	VAL	0	0.034	0.020	13.888	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	26	ALA	0	0.039	0.026	17.486	0.013	0.013	0.000	0.000	0.000	0.000
10	A	27	SER	0	-0.010	-0.018	20.393	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.050	-0.029	22.047	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.884	-0.923	22.117	0.026	0.026	0.000	0.000	0.000	0.000
13	A	30	ASP	-1	-0.863	-0.866	22.827	0.054	0.054	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.018	-0.013	17.401	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	32	ASP	-1	-0.889	-0.951	20.454	0.030	0.030	0.000	0.000	0.000	0.000
16	A	33	LEU	0	-0.035	-0.019	14.364	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	34	PRO	0	0.036	0.029	14.365	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	35	CYS	0	0.011	0.036	13.835	0.002	0.002	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.049	-0.055	11.340	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	37	ALA	0	0.012	0.004	14.199	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	38	PRO	0	-0.014	-0.008	15.207	0.001	0.001	0.000	0.000	0.000	0.000
22	A	39	TRP	0	-0.069	-0.038	17.879	0.004	0.004	0.000	0.000	0.000	0.000
23	A	40	ASP	-1	-0.844	-0.917	21.339	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	41	PRO	0	-0.032	-0.030	24.833	0.007	0.007	0.000	0.000	0.000	0.000
25	A	42	GLN	0	-0.015	-0.027	27.214	0.004	0.004	0.000	0.000	0.000	0.000
26	A	43	VAL	0	0.040	0.037	27.193	0.003	0.003	0.000	0.000	0.000	0.000
27	A	44	PRO	0	-0.033	-0.007	28.004	0.000	0.000	0.000	0.000	0.000	0.000
28	A	45	TYR	0	0.016	0.011	24.505	0.003	0.003	0.000	0.000	0.000	0.000
29	A	46	THR	0	0.016	0.027	26.553	0.004	0.004	0.000	0.000	0.000	0.000
30	A	47	VAL	0	0.008	-0.010	21.105	0.000	0.000	0.000	0.000	0.000	0.000
31	A	48	SER	0	-0.031	0.003	21.330	0.009	0.009	0.000	0.000	0.000	0.000
32	A	49	TRP	0	0.002	-0.011	14.962	0.008	0.008	0.000	0.000	0.000	0.000
33	A	50	VAL	0	-0.023	-0.004	15.717	0.005	0.005	0.000	0.000	0.000	0.000
34	A	51	LYS	1	0.922	0.965	14.835	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	52	LEU	0	-0.064	-0.034	11.002	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	53	LEU	0	0.010	0.018	13.275	0.038	0.038	0.000	0.000	0.000	0.000
37	A	86	ASN	0	-0.006	-0.007	22.240	0.000	0.000	0.000	0.000	0.000	0.000
38	A	87	GLU	-1	-0.888	-0.952	25.733	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	88	ARG	1	0.842	0.933	17.061	0.049	0.049	0.000	0.000	0.000	0.000
40	A	89	PRO	0	0.045	0.013	23.243	0.007	0.007	0.000	0.000	0.000	0.000
41	A	90	TYR	0	0.017	-0.005	21.099	0.001	0.001	0.000	0.000	0.000	0.000
42	A	91	SER	0	0.016	0.004	19.837	0.005	0.005	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.028	-0.005	18.752	0.003	0.003	0.000	0.000	0.000	0.000
44	A	93	LYS	1	0.945	0.977	20.500	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.052	-0.027	18.477	0.007	0.007	0.000	0.000	0.000	0.000
46	A	95	ARG	1	0.948	0.962	22.527	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	96	ASN	0	-0.029	-0.012	25.040	0.009	0.009	0.000	0.000	0.000	0.000
48	A	97	THR	0	-0.027	-0.070	19.943	0.007	0.007	0.000	0.000	0.000	0.000
49	A	98	THR	0	0.064	0.033	21.495	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	99	SER	0	0.063	0.008	18.914	0.017	0.017	0.000	0.000	0.000	0.000
51	A	100	SER	0	-0.018	-0.002	18.061	0.022	0.022	0.000	0.000	0.000	0.000
52	A	101	ASN	0	0.007	-0.002	18.263	0.010	0.010	0.000	0.000	0.000	0.000
53	A	102	SER	0	0.029	0.041	13.498	0.005	0.005	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.006	0.002	11.646	0.011	0.011	0.000	0.000	0.000	0.000
55	A	104	THR	0	0.012	0.008	8.169	0.023	0.023	0.000	0.000	0.000	0.000
56	A	105	TYR	0	-0.016	-0.023	10.389	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	106	ARG	1	0.907	0.939	11.638	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	108	THR	0	-0.017	-0.040	16.511	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	109	LEU	0	0.007	0.009	19.149	0.004	0.004	0.000	0.000	0.000	0.000
60	A	110	GLN	0	-0.018	-0.009	22.037	0.003	0.003	0.000	0.000	0.000	0.000
61	A	111	ASP	-1	-0.829	-0.920	25.203	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	112	PRO	0	-0.038	-0.018	27.925	0.005	0.005	0.000	0.000	0.000	0.000
63	A	113	ASP	-1	-0.842	-0.899	31.287	0.006	0.006	0.000	0.000	0.000	0.000
64	A	114	GLY	0	-0.028	-0.023	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	115	GLN	0	-0.027	-0.030	28.928	0.005	0.005	0.000	0.000	0.000	0.000
66	A	116	ARG	1	0.846	0.926	25.430	0.007	0.007	0.000	0.000	0.000	0.000
67	A	117	ASN	0	-0.048	-0.019	20.779	0.003	0.003	0.000	0.000	0.000	0.000
68	A	118	LEU	0	0.074	0.052	19.001	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	119	SER	0	-0.068	-0.025	15.348	0.023	0.023	0.000	0.000	0.000	0.000
70	A	120	GLY	0	0.054	0.029	12.459	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.924	0.955	8.259	-0.372	-0.372	0.000	0.000	0.000	0.000
72	A	122	VAL	0	0.043	0.032	9.206	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	123	ILE	0	-0.018	-0.002	4.604	0.020	0.090	-0.001	-0.003	-0.066	0.000
74	A	124	LEU	0	0.001	0.013	9.123	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	125	ARG	1	0.881	0.933	5.912	-0.300	-0.300	0.000	0.000	0.000	0.000
76	A	126	VAL	0	0.030	0.024	12.837	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	127	THR	0	-0.067	-0.038	15.365	0.008	0.008	0.000	0.000	0.000	0.000
78	A	128	GLY	0	0.078	0.026	17.976	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	129	SER	0	-0.045	-0.006	21.651	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)