FMO DATABASE

FMODB ID: LZ7M9

Calculation Name: 3A7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7M

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1N2

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-805343.383294
FMO2-HF: Nuclear repulsion	759672.585741
FMO2-HF: Total energy	-45670.797553
FMO2-MP2: Total energy	-45804.354207

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-7.741	-3.117	1.003	-2.045	-3.583	0.001

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

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

Sort

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	4	THR	0	0.009	-0.005	3.405	-3.017	-0.620	0.015	-1.142	-1.271	0.003
4	A	5	VAL	0	0.011	0.011	2.601	-2.152	-0.937	0.860	-0.584	-1.491	-0.001
5	A	6	GLU	-1	-0.815	-0.894	2.767	-3.542	-2.590	0.129	-0.316	-0.765	-0.001
6	A	7	PHE	0	-0.004	-0.006	5.244	0.381	0.441	-0.001	-0.003	-0.056	0.000
7	A	8	ILE	0	0.021	0.012	7.379	0.029	0.029	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.039	-0.025	7.597	-0.196	-0.196	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.855	0.913	6.465	1.559	1.559	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.099	0.038	10.734	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.016	-0.004	11.334	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.934	0.959	12.873	0.487	0.487	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.020	0.015	14.632	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.038	0.020	16.982	0.019	0.019	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.007	0.012	15.926	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.010	0.006	17.686	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.004	-0.011	20.649	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.007	-0.016	22.546	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.038	-0.029	22.446	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.006	-0.001	24.361	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.016	0.002	26.797	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.826	-0.892	27.534	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.033	-0.015	27.703	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.012	0.011	30.936	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.058	-0.038	31.731	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.836	0.905	30.426	0.075	0.075	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.011	0.024	35.353	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.929	-0.960	32.830	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.007	-0.030	33.192	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.873	-0.936	33.547	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.020	0.000	30.087	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.036	-0.018	29.060	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.006	-0.001	29.034	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.083	-0.038	28.984	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.018	-0.009	24.002	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.938	-0.964	24.510	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.048	0.022	24.970	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.030	0.010	21.439	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.091	-0.053	20.335	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.036	0.010	20.613	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.029	0.024	18.715	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.080	-0.040	16.698	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.022	0.008	16.381	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.855	-0.922	17.935	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.080	-0.054	14.065	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.046	-0.029	12.386	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.012	-0.007	14.497	0.058	0.058	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.871	-0.919	16.287	-0.297	-0.297	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.686	0.843	11.389	0.446	0.446	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.001	0.008	12.190	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.007	-0.003	11.359	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.027	-0.005	7.407	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.047	0.005	7.771	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.022	0.001	8.398	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.013	-0.005	9.335	0.270	0.270	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.043	0.020	11.046	-0.199	-0.199	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.885	0.893	13.353	-0.467	-0.467	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.013	0.002	13.495	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.022	-0.004	8.704	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.024	0.008	12.209	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.782	-0.860	15.351	0.345	0.345	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.028	0.001	12.179	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.005	-0.003	11.400	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.014	0.014	14.494	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.001	0.006	18.002	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.000	-0.007	13.017	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.016	0.009	16.273	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.816	0.882	19.174	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.001	0.010	19.934	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.011	0.006	19.021	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.011	0.015	22.146	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.787	-0.881	24.892	0.060	0.060	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.051	-0.035	24.136	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.770	-0.863	24.264	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.043	-0.011	27.398	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.022	-0.019	29.725	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.006	0.010	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.845	0.905	28.085	0.046	0.046	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.010	0.017	33.259	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.002	-0.002	33.242	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.015	0.009	33.316	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.069	-0.043	36.279	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.024	0.014	38.913	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.835	0.889	38.837	0.043	0.043	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.021	0.005	38.536	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.852	-0.893	42.210	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.848	-0.907	43.813	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.003	0.000	42.399	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.033	-0.036	45.494	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.092	-0.049	47.962	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.057	-0.014	48.407	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.026	-0.001	47.374	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.004	0.018	51.551	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.014	-0.021	51.860	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.022	0.003	53.437	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.038	-0.001	55.800	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.997	1.005	54.162	0.024	0.024	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.105	0.060	49.537	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.986	1.000	53.404	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.036	-0.025	55.878	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.012	-0.007	51.566	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.025	0.005	50.335	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.049	-0.014	52.838	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.015	0.001	54.746	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.054	0.028	46.534	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.030	0.027	52.130	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.875	0.932	53.482	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.001	0.007	51.226	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.040	-0.040	50.011	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.003	0.009	51.890	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.081	-0.028	54.802	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.014	0.010	55.116	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.014	-0.019	53.327	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.005	-0.010	57.215	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.006	0.015	56.965	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:2:THR)