FMO DATABASE

FMODB ID: 3JLRL

Calculation Name: 1MN8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MN8

Chain ID: A

ChEMBL ID:

UniProt ID: P03332

Base Structure: X-ray

Registration Date: 2023-09-23

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-734777.775881
FMO2-HF: Nuclear repulsion	697230.834021
FMO2-HF: Total energy	-37546.941861
FMO2-MP2: Total energy	-37659.930352

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
103.92	-7.232	-3.393	104.108	10.438	0.105

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.308 / q_NPA : 0.330

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	5	VAL	0	-0.040	-0.027	1.936	102.139	-9.203	-3.392	104.123	10.611	0.105
4	A	6	THR	0	-0.022	-0.013	5.158	-1.379	-1.189	-0.001	-0.015	-0.173	0.000
5	A	7	THR	0	0.038	0.023	7.150	0.417	0.417	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.046	0.018	10.549	-0.273	-0.273	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.043	0.019	12.831	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.012	0.007	11.386	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.005	0.017	6.899	-0.351	-0.351	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.053	-0.039	10.804	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.067	-0.046	14.327	0.004	0.004	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.025	0.025	11.445	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	15	HIS	1	0.852	0.937	8.608	1.987	1.987	0.000	0.000	0.000	0.000
14	A	16	TRP	0	0.006	-0.003	13.927	0.158	0.158	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.809	0.891	17.425	0.506	0.506	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.693	-0.828	16.015	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.004	0.006	16.595	0.103	0.103	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.863	-0.925	19.077	-0.347	-0.347	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.904	0.950	17.872	0.183	0.183	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.021	-0.007	17.489	0.048	0.048	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.022	0.001	21.966	0.043	0.043	0.000	0.000	0.000	0.000
22	A	24	HIS	0	-0.003	-0.008	24.746	0.026	0.026	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.033	-0.008	24.769	0.012	0.012	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.052	-0.012	25.460	0.043	0.043	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.049	-0.026	28.118	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.073	-0.020	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.805	-0.913	27.623	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.067	-0.026	23.129	0.014	0.014	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.985	0.987	25.522	0.187	0.187	0.000	0.000	0.000	0.000
30	A	32	LYS	1	1.025	1.014	19.302	0.818	0.818	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.988	0.980	22.934	0.342	0.342	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.912	0.958	25.119	0.232	0.232	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.071	0.034	17.964	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.014	0.012	19.927	0.026	0.026	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.029	0.007	22.213	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.009	-0.022	25.296	0.021	0.021	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.030	0.033	19.417	0.045	0.045	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.018	-0.021	20.431	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.043	-0.022	21.997	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.933	-0.966	25.694	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.021	-0.021	22.915	0.022	0.022	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.044	-0.012	22.682	0.035	0.035	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.037	-0.024	25.231	0.023	0.023	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.024	-0.023	28.459	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.062	-0.027	27.967	0.028	0.028	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.020	0.014	26.393	0.017	0.017	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.005	0.002	23.845	0.032	0.032	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.016	-0.002	20.160	0.071	0.071	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.001	-0.010	17.458	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	52	ARG	1	1.019	1.009	18.315	0.224	0.224	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.870	-0.938	14.233	-0.493	-0.493	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.019	-0.007	15.001	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.049	-0.031	15.176	0.148	0.148	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.074	0.028	11.376	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	57	ASN	0	0.019	0.018	15.965	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	58	ARG	1	1.061	1.021	17.797	-0.544	-0.544	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.855	-0.917	21.050	0.444	0.444	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.052	-0.032	18.869	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.007	-0.004	19.222	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.002	0.001	23.053	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.021	-0.011	25.673	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.013	0.008	24.652	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.867	0.928	27.109	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.000	-0.003	28.913	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.842	0.923	30.786	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.014	-0.011	29.306	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.016	-0.020	30.730	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.055	-0.008	34.678	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.021	0.009	37.118	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.050	0.045	40.731	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.038	-0.045	41.943	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	HIS	1	0.890	0.921	38.632	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.091	0.079	35.811	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.027	-0.003	32.937	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.089	0.025	33.577	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.890	-0.944	33.387	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.023	0.002	29.419	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.015	0.015	28.976	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.051	0.016	28.556	0.014	0.014	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.008	0.005	24.700	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.032	0.020	24.129	0.006	0.006	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.029	0.023	25.080	0.034	0.034	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.013	-0.013	21.461	0.020	0.020	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.013	-0.022	16.736	0.008	0.008	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.856	-0.911	20.444	0.260	0.260	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.002	0.003	21.988	0.059	0.059	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.045	-0.029	15.578	0.018	0.018	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.006	-0.010	17.293	0.063	0.063	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.098	-0.033	18.478	0.111	0.111	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.958	-0.986	19.944	0.316	0.316	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.034	0.016	14.466	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.018	0.012	13.755	0.041	0.041	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.018	-0.018	11.135	0.075	0.075	0.000	0.000	0.000	0.000
94	A	96	TRP	0	-0.091	-0.051	8.472	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.025	-0.002	8.759	-0.118	-0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)